Mercurial > repos > chemteam > tleap

annotate test-data/cid1.prmtop @ 0:3de1359b86cc draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
author chemteam
date Thu, 27 Jan 2022 17:17:54 +0000
parents
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
1 %VERSION VERSION_STAMP = V0001.000 DATE = 11/24/21 10:22:01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
2 %FLAG TITLE
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
3 %FORMAT(20a4)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
4 default_name
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
5 %FLAG POINTERS
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
6 %FORMAT(10I8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
7 42 11 20 24 46 33 89 56 0 0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
8 240 1 24 33 56 23 41 20 17 0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
9 0 0 0 0 0 0 0 0 42 0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
10 0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
11 %FLAG ATOM_NAME
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
12 %FORMAT(20a4)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
13 C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 N17 N18 N19 N20
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
14 O21 CL22H23 H24 H25 H26 H27 H28 H29 H30 H31 H32 H33 H34 H35 H36 H37 H38 H39 H40
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
15 H41 H42
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
16 %FLAG CHARGE
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
17 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
18 -4.30592949E+00 -1.43956170E+00 -1.23911640E+00 8.03967876E+00 7.94856726E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
19 -1.60902909E+00 -5.47762338E+00 -1.52338428E+00 -4.18930677E+00 1.31874785E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
20 -1.81129662E+00 1.98258624E+00 3.58614864E+00 -1.83498561E+00 1.45960623E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
21 1.80400770E+00 -1.16804943E+01 -2.82627873E+00 -1.06946679E+01 -1.25260090E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
22 -1.19556510E+01 -3.71734920E-01 3.07956870E+00 2.51467740E+00 3.29823630E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
23 9.49381830E-01 7.12491930E-01 3.55334850E+00 1.61631801E+00 1.61631801E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
24 1.88965251E+00 1.88965251E+00 2.61854451E+00 1.88965251E+00 2.01114058E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
25 2.01114058E+00 2.01114058E+00 1.27009431E+00 1.27009431E+00 5.51589021E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
26 5.87669175E+00 8.14172364E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
27 %FLAG ATOMIC_NUMBER
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
28 %FORMAT(10I8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
29 6 6 6 6 6 6 6 6 6 6
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
30 6 6 6 6 6 6 7 7 7 7
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
31 8 17 1 1 1 1 1 1 1 1
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
32 1 1 1 1 1 1 1 1 1 1
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
33 1 1
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
34 %FLAG MASS
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
35 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
36 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
37 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
38 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
39 1.20100000E+01 1.40100000E+01 1.40100000E+01 1.40100000E+01 1.40100000E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
40 1.60000000E+01 3.54500000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
41 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
42 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
43 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
44 1.00800000E+00 1.00800000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
45 %FLAG ATOM_TYPE_INDEX
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
46 %FORMAT(10I8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
47 1 1 1 1 1 1 1 1 1 1
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
48 2 2 2 2 2 2 3 3 3 3
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
49 4 5 6 6 6 7 7 7 8 8
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
50 9 9 9 8 9 9 9 10 10 11
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
51 11 11
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
52 %FLAG NUMBER_EXCLUDED_ATOMS
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
53 %FORMAT(10I8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
54 9 12 11 7 9 8 14 7 10 10
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
55 16 15 20 14 8 10 3 6 5 10
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
56 1 2 2 1 1 1 1 1 4 3
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
57 2 1 2 2 3 2 1 2 1 1
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
58 1 1
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
59 %FLAG NONBONDED_PARM_INDEX
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
60 %FORMAT(10I8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
61 1 2 4 7 11 16 22 29 37 46
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
62 56 2 3 5 8 12 17 23 30 38
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
63 47 57 4 5 6 9 13 18 24 31
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
64 39 48 58 7 8 9 10 14 19 25
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
65 32 40 49 59 11 12 13 14 15 20
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
66 26 33 41 50 60 16 17 18 19 20
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
67 21 27 34 42 51 61 22 23 24 25
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
68 26 27 28 35 43 52 62 29 30 31
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
69 32 33 34 35 36 44 53 63 37 38
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
70 39 40 41 42 43 44 45 54 64 46
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
71 47 48 49 50 51 52 53 54 55 65
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
72 56 57 58 59 60 61 62 63 64 65
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
73 66
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
74 %FLAG RESIDUE_LABEL
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
75 %FORMAT(20a4)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
76 UNL
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
77 %FLAG RESIDUE_POINTER
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
78 %FORMAT(10I8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
79 1
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
80 %FLAG BOND_FORCE_CONSTANT
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
81 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
82 3.73200000E+02 4.03200000E+02 4.08400000E+02 3.28700000E+02 3.30600000E+02
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
83 2.83300000E+02 3.38700000E+02 3.00900000E+02 3.30600000E+02 4.27600000E+02
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
84 6.37700000E+02 3.71000000E+02 4.25800000E+02 3.17500000E+02 3.21000000E+02
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
85 5.00900000E+02 3.52000000E+02 4.61100000E+02 4.88000000E+02 3.41500000E+02
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
86 4.19800000E+02 3.49100000E+02 3.45800000E+02
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
87 %FLAG BOND_EQUIL_VALUE
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
88 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
89 1.03040000E+00 1.01290000E+00 1.01000000E+00 1.46190000E+00 1.09690000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
90 1.51100000E+00 1.09100000E+00 1.53750000E+00 1.09690000E+00 1.37890000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
91 1.21830000E+00 1.46760000E+00 1.38020000E+00 1.73540000E+00 1.51560000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
92 1.37290000E+00 1.08170000E+00 1.39840000E+00 1.33900000E+00 1.08900000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
93 1.42780000E+00 1.08370000E+00 1.08600000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
94 %FLAG ANGLE_FORCE_CONSTANT
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
95 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
96 3.92000000E+01 3.92000000E+01 3.94000000E+01 4.86000000E+01 7.42000000E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
97 4.98000000E+01 4.98000000E+01 5.19000000E+01 4.63000000E+01 4.58000000E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
98 4.59000000E+01 6.42000000E+01 4.62000000E+01 6.59000000E+01 4.64000000E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
99 6.29000000E+01 6.26000000E+01 6.86950000E+01 6.34000000E+01 4.83000000E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
100 4.85000000E+01 6.91000000E+01 6.91000000E+01 4.68000000E+01 6.82000000E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
101 4.71000000E+01 7.34000000E+01 4.73000000E+01 4.82000000E+01 6.88000000E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
102 4.81000000E+01 6.31000000E+01 6.48000000E+01 4.66000000E+01 5.75000000E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
103 6.85000000E+01 6.35000000E+01 6.83000000E+01 5.78000000E+01 6.51000000E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
104 6.66000000E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
105 %FLAG ANGLE_EQUIL_VALUE
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
106 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
107 1.89298492E+00 1.91549968E+00 1.87762601E+00 1.88513093E+00 2.14762857E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
108 1.90031530E+00 2.10364625E+00 2.02510640E+00 1.91637234E+00 2.05390434E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
109 1.92178286E+00 1.99334139E+00 1.92963685E+00 1.94796281E+00 1.91218355E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
110 1.94621748E+00 1.91392888E+00 1.98679641E+00 2.10643878E+00 2.05163542E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
111 2.12511381E+00 1.96698691E+00 2.16298747E+00 2.19038915E+00 1.99299233E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
112 2.11307103E+00 1.86732857E+00 2.24239998E+00 2.09230160E+00 2.14570870E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
113 2.10033012E+00 1.95599133E+00 1.98618554E+00 1.94517029E+00 2.15391175E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
114 1.91811767E+00 2.10783504E+00 2.04587583E+00 2.09422147E+00 2.11795796E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
115 2.09474507E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
116 %FLAG DIHEDRAL_FORCE_CONSTANT
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
117 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
118 0.00000000E+00 1.55555556E-01 1.50000000E-01 1.70000000E+00 3.62500000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
119 4.00000000E+00 2.00000000E+00 2.50000000E+00 2.87500000E+00 1.60000000E-01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
120 2.00000000E-01 2.50000000E-01 1.80000000E-01 5.30000000E-01 1.50000000E-01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
121 5.00000000E-01 7.00000000E-01 4.80000000E+00 1.10000000E+00 1.05000000E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
122 %FLAG DIHEDRAL_PERIODICITY
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
123 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
124 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
125 2.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
126 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
127 4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
128 %FLAG DIHEDRAL_PHASE
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
129 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
130 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
131 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
132 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
133 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
134 %FLAG SCEE_SCALE_FACTOR
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
135 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
136 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
137 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
138 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
139 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 0.00000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
140 %FLAG SCNB_SCALE_FACTOR
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
141 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
142 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
143 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
144 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
145 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
146 %FLAG SOLTY
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
147 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
148 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
149 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
150 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
151 0.00000000E+00 0.00000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
152 %FLAG LENNARD_JONES_ACOEF
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
153 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
154 8.19971662E+05 9.24822270E+05 1.04308023E+06 8.82619071E+05 9.95480466E+05
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
155 9.44293233E+05 5.74393458E+05 6.47841731E+05 6.06829342E+05 3.79876399E+05
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
156 1.63123475E+06 1.83982239E+06 1.76079018E+06 1.15256113E+06 3.24095688E+06
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
157 7.62451550E+04 8.59947003E+04 7.91627154E+04 4.77908183E+04 1.54217681E+05
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
158 5.71629601E+03 6.37148278E+04 7.18621074E+04 6.58473870E+04 3.93690817E+04
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
159 1.29147101E+05 4.64559155E+03 3.76169105E+03 8.61541883E+04 9.71708117E+04
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
160 8.96776989E+04 5.44261042E+04 1.74057868E+05 6.55825601E+03 5.34045360E+03
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
161 7.51607703E+03 2.01619733E+04 2.27401052E+04 2.01791425E+04 1.12780457E+04
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
162 4.14717455E+04 1.21014911E+03 9.55000044E+02 1.41077189E+03 2.01823541E+02
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
163 6.01816484E+04 6.78771368E+04 6.20665997E+04 3.69471530E+04 1.22102013E+05
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
164 4.33325458E+03 3.50301067E+03 4.98586848E+03 8.79040886E+02 3.25969625E+03
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
165 2.27577561E+03 2.56678134E+03 2.12601181E+03 1.02595236E+03 4.83020816E+03
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
166 8.90987508E+01 6.63368273E+01 1.07193646E+02 9.14716912E+00 5.94667300E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
167 1.39982777E-01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
168 %FLAG LENNARD_JONES_BCOEF
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
169 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
170 5.31102864E+02 5.99015525E+02 6.75612247E+02 6.53361429E+02 7.36907417E+02
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
171 8.01323529E+02 5.55666448E+02 6.26720080E+02 6.77220874E+02 5.64885984E+02
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
172 9.92485818E+02 1.11939599E+03 1.22266505E+03 1.04286543E+03 1.85348706E+03
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
173 1.04660679E+02 1.18043746E+02 1.26451907E+02 1.03580945E+02 1.97211104E+02
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
174 1.85196588E+01 9.56748258E+01 1.07908863E+02 1.15327881E+02 9.40124296E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
175 1.80470661E+02 1.66953734E+01 1.50233639E+01 1.12529845E+02 1.26919150E+02
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
176 1.36131731E+02 1.11805549E+02 2.11915736E+02 2.00642027E+01 1.81057616E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
177 2.17257828E+01 5.44372326E+01 6.13981767E+01 6.45756063E+01 5.08951803E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
178 1.03440958E+02 8.61880722E+00 7.65648470E+00 9.41257003E+00 3.56012899E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
179 9.40505980E+01 1.06076943E+02 1.13252061E+02 9.21192136E+01 1.77491593E+02
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
180 1.63092814E+01 1.46638650E+01 1.76949863E+01 7.42992380E+00 1.43076527E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
181 1.82891803E+01 2.06278363E+01 2.09604198E+01 1.53505284E+01 3.53019992E+01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
182 2.33864085E+00 2.01792524E+00 2.59456373E+00 7.57919667E-01 1.93248820E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
183 9.37598976E-02
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
184 %FLAG BONDS_INC_HYDROGEN
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
185 %FORMAT(10I8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
186 57 123 1 54 120 2 51 117 3 45
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
187 111 5 45 114 5 42 102 7 42 105
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
188 7 42 108 7 39 99 9 36 96 7
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
189 33 90 7 33 93 7 30 84 9 30
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
190 87 9 15 81 17 12 78 20 9 75
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
191 20 6 72 22 3 69 23 0 66 23
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
192 %FLAG BONDS_WITHOUT_HYDROGEN
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
193 %FORMAT(10I8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
194 45 54 4 42 57 6 39 45 8 36
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
195 39 8 36 57 6 33 57 6 30 33
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
196 8 30 39 8 27 54 10 27 60 11
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
197 24 27 12 24 51 13 21 63 14 18
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
198 36 15 15 21 16 15 51 13 12 18
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
199 18 12 48 19 9 48 19 6 21 21
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
200 6 24 16 3 18 18 0 3 18 0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
201 9 18
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
202 %FLAG ANGLES_INC_HYDROGEN
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
203 %FORMAT(10I8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
204 111 45 114 1 105 42 108 2 102 42
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
205 105 2 102 42 108 2 90 33 93 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
206 84 30 87 3 57 33 90 4 57 33
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
207 93 4 57 36 96 4 57 42 102 4
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
208 57 42 105 4 57 42 108 4 54 45
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
209 111 6 54 45 114 6 51 15 81 7
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
210 48 9 75 8 48 12 78 8 45 39
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
211 99 9 45 54 120 10 42 57 123 11
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
212 39 30 84 9 39 30 87 9 39 36
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
213 96 13 39 45 111 15 39 45 114 15
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
214 36 39 99 9 36 57 123 11 33 30
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
215 84 9 33 30 87 9 33 57 123 11
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
216 30 33 90 13 30 33 93 13 30 39
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
217 99 9 27 54 120 20 24 6 72 21
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
218 24 51 117 24 21 6 72 26 21 15
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
219 81 28 18 3 69 29 18 12 78 31
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
220 18 36 96 34 15 51 117 24 9 0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
221 66 29 3 0 66 29 0 3 69 29
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
222 0 9 75 31
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
223 %FLAG ANGLES_WITHOUT_HYDROGEN
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
224 %FORMAT(10I8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
225 54 27 60 5 39 36 57 12 39 45
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
226 54 14 36 39 45 16 36 57 42 17
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
227 33 30 39 16 33 57 36 17 33 57
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
228 42 17 30 33 57 12 30 39 36 16
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
229 30 39 45 16 27 24 51 18 27 54
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
230 45 19 24 27 54 22 24 27 60 23
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
231 21 6 24 25 21 15 51 27 18 12
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
232 48 30 18 36 39 32 18 36 57 33
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
233 15 21 63 35 15 51 24 36 12 18
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
234 36 37 9 48 12 38 6 21 15 25
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
235 6 21 63 39 6 24 27 40 6 24
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
236 51 27 3 0 9 41 3 18 12 41
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
237 3 18 36 37 0 3 18 41 0 9
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
238 48 30
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
239 %FLAG DIHEDRALS_INC_HYDROGEN
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
240 %FORMAT(10I8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
241 114 45 54 120 1 111 45 54 120 1
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
242 108 42 57 123 2 105 42 57 123 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
243 102 42 57 123 2 99 39 45 111 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
244 99 39 45 114 2 96 36 39 99 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
245 96 36 57 123 2 93 33 57 123 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
246 90 33 57 123 2 87 30 33 90 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
247 87 30 33 93 2 87 30 39 99 3
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
248 84 30 33 90 2 84 30 33 93 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
249 84 30 39 99 3 81 15 51 117 4
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
250 66 0 3 69 5 66 0 9 75 5
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
251 63 21 6 72 6 63 21 15 81 6
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
252 60 27 54 120 7 60 27 -54 120 8
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
253 57 33 30 84 2 57 33 30 87 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
254 57 36 39 99 2 54 45 39 99 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
255 51 24 6 72 6 66 0 9 48 5
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
256 45 39 30 84 10 45 39 30 87 10
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
257 45 39 36 96 2 42 57 33 90 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
258 42 57 33 93 2 42 57 36 96 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
259 39 30 33 90 2 39 30 33 93 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
260 39 36 57 123 2 39 45 54 120 1
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
261 36 18 3 69 5 36 18 12 78 5
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
262 36 39 30 84 10 36 39 30 87 10
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
263 36 39 45 111 2 36 39 45 114 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
264 36 57 33 90 2 36 57 33 93 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
265 36 57 42 102 2 36 57 42 105 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
266 36 57 42 108 2 33 30 39 99 10
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
267 33 57 36 96 2 33 57 42 102 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
268 33 57 42 105 2 33 57 42 108 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
269 30 33 57 123 2 30 39 36 96 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
270 30 39 45 111 2 30 39 45 114 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
271 27 24 6 72 6 27 24 51 117 4
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
272 27 54 45 111 1 27 54 45 114 1
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
273 24 27 54 120 8 24 51 15 81 4
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
274 21 15 51 117 4 66 0 3 18 5
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
275 18 36 39 99 2 18 36 57 123 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
276 15 21 6 72 6 12 18 3 69 5
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
277 12 18 36 96 1 12 48 9 75 18
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
278 9 0 3 69 5 9 48 12 78 18
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
279 6 21 15 81 6 6 24 51 117 4
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
280 3 0 9 75 5 3 18 12 78 5
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
281 3 18 36 96 1 27 45 -54 -120 19
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
282 15 24 -51 -117 19 21 81 -15 -51 19
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
283 18 78 -12 -48 19 0 75 -9 -48 19
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
284 21 24 -6 -72 19 0 18 -3 -69 19
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
285 66 0 -9 -3 19
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
286 %FLAG DIHEDRALS_WITHOUT_HYDROGEN
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
287 %FORMAT(10I8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
288 51 15 21 63 6 51 24 27 54 9
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
289 51 24 27 60 9 45 39 36 57 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
290 45 54 27 60 8 39 30 -33 57 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
291 39 36 57 42 2 36 18 12 48 5
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
292 36 39 45 54 2 33 30 -39 36 11
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
293 33 30 -39 36 12 33 30 -39 36 13
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
294 33 30 39 45 11 33 30 -39 45 12
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
295 33 30 -39 45 13 33 57 -36 39 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
296 30 33 -57 36 2 30 33 57 42 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
297 30 39 -36 57 2 30 39 45 54 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
298 27 54 45 39 14 27 54 -45 39 1
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
299 27 54 -45 39 15 27 54 -45 39 16
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
300 24 6 21 63 6 24 27 54 45 8
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
301 21 6 24 27 6 21 6 -24 51 6
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
302 21 15 -51 24 4 18 36 39 30 2
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
303 18 36 39 45 2 18 36 57 33 17
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
304 18 36 -57 33 2 18 36 57 42 17
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
305 18 36 -57 42 2 15 21 -6 24 6
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
306 15 51 24 27 4 12 18 36 39 1
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
307 12 18 36 57 1 9 0 3 18 5
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
308 9 48 -12 18 18 6 21 -15 51 6
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
309 6 24 27 54 9 6 24 27 60 9
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
310 6 24 -51 15 4 3 0 9 48 5
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
311 3 18 -12 48 5 3 18 36 39 1
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
312 3 18 36 57 1 0 3 18 12 5
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
313 0 3 18 36 5 0 9 -48 12 18
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
314 24 54 -27 -60 20 27 6 -24 -51 19
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
315 6 15 -21 -63 19 3 12 -18 -36 19
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
316 %FLAG EXCLUDED_ATOMS_LIST
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
317 %FORMAT(10I8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
318 2 4 5 7 13 17 23 24 26 4
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
319 5 7 13 14 17 20 23 24 26 27
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
320 33 6 8 9 10 18 19 21 22 25
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
321 28 40 5 7 17 23 24 26 27 7
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
322 13 14 17 20 24 26 27 33 8 9
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
323 10 18 22 25 28 40 11 12 13 14
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
324 15 16 17 20 23 24 27 33 34 42
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
325 9 10 18 22 25 28 40 10 16 18
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
326 19 21 22 25 28 40 41 14 16 18
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
327 19 21 25 38 39 40 41 12 13 14
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
328 15 16 19 20 29 30 31 32 33 34
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
329 38 39 42 13 14 15 16 20 29 30
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
330 31 32 33 34 35 36 37 42 14 15
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
331 16 17 19 20 24 27 29 30 31 32
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
332 33 34 35 36 37 38 39 42 15 16
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
333 19 20 29 30 31 32 33 34 38 39
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
334 41 42 20 31 32 33 35 36 37 42
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
335 19 20 21 29 30 33 34 38 39 41
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
336 23 26 27 19 21 22 25 28 40 21
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
337 34 38 39 41 29 30 31 32 33 34
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
338 35 36 37 42 41 25 28 24 26 0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
339 0 0 0 40 30 31 32 34 31 32
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
340 34 32 42 42 34 42 38 39 36 37
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
341 42 37 42 42 39 41 41 0 0 0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
342 %FLAG HBOND_ACOEF
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
343 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
344
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
345 %FLAG HBOND_BCOEF
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
346 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
347
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
348 %FLAG HBCUT
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
349 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
350
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
351 %FLAG AMBER_ATOM_TYPE
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
352 %FORMAT(20a4)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
353 ca ca cc ca ca cd ca cc cd c c3 c3 c3 c3 c3 c3 nb na n n4
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
354 o cl ha ha ha h4 h4 h4 hc hc hx hx hx hc hx hx hx h1 h1 hn
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
355 hn hn
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
356 %FLAG TREE_CHAIN_CLASSIFICATION
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
357 %FORMAT(20a4)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
358 BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
359 BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
360 BLA BLA
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
361 %FLAG JOIN_ARRAY
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
362 %FORMAT(10I8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
363 0 0 0 0 0 0 0 0 0 0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
364 0 0 0 0 0 0 0 0 0 0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
365 0 0 0 0 0 0 0 0 0 0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
366 0 0 0 0 0 0 0 0 0 0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
367 0 0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
368 %FLAG IROTAT
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
369 %FORMAT(10I8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
370 0 0 0 0 0 0 0 0 0 0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
371 0 0 0 0 0 0 0 0 0 0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
372 0 0 0 0 0 0 0 0 0 0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
373 0 0 0 0 0 0 0 0 0 0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
374 0 0
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
375 %FLAG RADIUS_SET
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
376 %FORMAT(1a80)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
377 modified Bondi radii (mbondi)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
378 %FLAG RADII
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
379 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
380 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
381 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
382 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
383 1.70000000E+00 1.55000000E+00 1.55000000E+00 1.55000000E+00 1.55000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
384 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
385 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
386 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
387 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
388 1.30000000E+00 1.30000000E+00
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
389 %FLAG SCREEN
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
390 %FORMAT(5E16.8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
391 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
392 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
393 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
394 7.20000000E-01 7.90000000E-01 7.90000000E-01 7.90000000E-01 7.90000000E-01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
395 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
396 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
397 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
398 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
399 8.50000000E-01 8.50000000E-01
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
400 %FLAG IPOL
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
401 %FORMAT(1I8)
3de1359b86cc "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents:
diff changeset
402 0