Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite-1.0.1/data/OpenBabel/mmffvdw.par @ 9:2cff9609f2c7

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author marcel
date Tue, 15 Nov 2011 10:40:26 -0500
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8:9ab6da6cd36c 9:2cff9609f2c7
1 *
2 * Copyright (c) Merck and Co., Inc., 1994
3 * All Rights Reserved
4 *
5 * power B Beta DARAD DAEPS
6 * 0.25 0.2 12. 0.8 0.5
7 *
8 * type alpha-i N-i A-i G-i DA Symb Origin
9 *------------------------------------------------------------
10 1 1.050 2.490 3.890 1.282 - CR E94
11 2 1.350 2.490 3.890 1.282 - C=C E94
12 3 1.100 2.490 3.890 1.282 - C=O E94
13 4 1.300 2.490 3.890 1.282 - CSP E94
14 5 0.250 0.800 4.200 1.209 - HC C94
15 6 0.70 3.150 3.890 1.282 A OR C94
16 7 0.65 3.150 3.890 1.282 A O=C C94
17 8 1.15 2.820 3.890 1.282 A NR C94
18 9 0.90 2.820 3.890 1.282 A N=C C94
19 10 1.000 2.820 3.890 1.282 A NC=O E94
20 11 0.35 3.480 3.890 1.282 A F C94
21 12 2.300 5.100 3.320 1.345 A CL E94
22 13 3.400 6.000 3.190 1.359 A BR E94
23 14 5.500 6.950 3.080 1.404 A I E94
24 15 3.00 4.800 3.320 1.345 A S C94
25 16 3.900 4.800 3.320 1.345 A S=C E94
26 17 2.700 4.800 3.320 1.345 - SO E94
27 18 2.100 4.800 3.320 1.345 - SO2 E94
28 19 4.500 4.200 3.320 1.345 - SI E94
29 20 1.050 2.490 3.890 1.282 - CR3R E94
30 21 0.150 0.800 4.200 1.209 D HOR C94
31 22 1.100 2.490 3.890 1.282 - CR3R E94
32 23 0.150 0.800 4.200 1.209 D HNR C94
33 24 0.150 0.800 4.200 1.209 D HOCO C94
34 25 1.600 4.500 3.320 1.345 - PO4 E94
35 26 3.600 4.500 3.320 1.345 A P E94
36 27 0.150 0.800 4.200 1.209 D HN=C C94
37 28 0.150 0.800 4.200 1.209 D HNCO C94
38 29 0.150 0.800 4.200 1.209 D HOCC C94
39 30 1.350 2.490 3.890 1.282 - CE4R E94
40 31 0.150 0.800 4.200 1.209 D HOH C94
41 32 0.75 3.150 3.890 1.282 A O2CM C94
42 33 0.150 0.800 4.200 1.209 D HOS C94
43 34 1.00 2.820 3.890 1.282 - NR+ C94
44 35 1.50 3.150 3.890 1.282 A OM X94
45 36 0.150 0.800 4.200 1.209 D HNR+ C94
46 37 1.350 2.490 3.890 1.282 - CB E94
47 38 0.85 2.820 3.890 1.282 A NPYD C94
48 39 1.10 2.820 3.890 1.282 - NPYL C94
49 40 1.00 2.820 3.890 1.282 A NC=C E94
50 41 1.100 2.490 3.890 1.282 - CO2M C94
51 42 1.000 2.820 3.890 1.282 A NSP E94
52 43 1.000 2.820 3.890 1.282 A NSO2 E94
53 44 3.00 4.800 3.320 1.345 A STHI C94
54 45 1.150 2.820 3.890 1.282 - NO2 E94
55 46 1.300 2.820 3.890 1.282 - N=O E94
56 47 1.000 2.820 3.890 1.282 A NAZT X94
57 48 1.200 2.820 3.890 1.282 A NSO X94
58 49 1.00 3.150 3.890 1.282 - O+ X94
59 50 0.150 0.800 4.200 1.209 D HO+ C94
60 51 0.400 3.150 3.890 1.282 - O=+ E94
61 52 0.150 0.800 4.200 1.209 D HO=+ C94
62 53 1.000 2.820 3.890 1.282 - =N= X94
63 54 1.30 2.820 3.890 1.282 - N+=C C94
64 55 0.80 2.820 3.890 1.282 - NCN+ E94
65 56 0.80 2.820 3.890 1.282 - NGD+ E94
66 57 1.000 2.490 3.890 1.282 - CNN+ E94
67 58 0.80 2.820 3.890 1.282 - NPD+ E94
68 59 0.65 3.150 3.890 1.282 A OFUR C94
69 60 1.800 2.490 3.890 1.282 A C%- E94
70 61 0.800 2.820 3.890 1.282 A NR% E94
71 62 1.300 2.820 3.890 1.282 A NM X94
72 63 1.350 2.490 3.890 1.282 - C5A E94
73 64 1.350 2.490 3.890 1.282 - C5B E94
74 65 1.000 2.820 3.890 1.282 A N5A E94
75 66 0.75 2.820 3.890 1.282 A N5B C94
76 67 0.950 2.82 3.890 1.282 A N2OX X94
77 68 0.90 2.82 3.890 1.282 A N3OX C94
78 69 0.950 2.82 3.890 1.282 A NPOX C94
79 70 0.87 3.150 3.890 1.282 A OH2 C94
80 71 0.150 0.800 4.200 1.209 D HS C94
81 72 4.000 4.800 3.320 1.345 A SM X94
82 73 3.000 4.800 3.320 1.345 - SMO2 X94
83 74 3.000 4.800 3.320 1.345 - =S=O X94
84 75 4.000 4.500 3.320 1.345 A -P=C X94
85 76 1.200 2.820 3.890 1.282 A N5M X94
86 77 1.500 5.100 3.320 1.345 A CLO4 X94
87 78 1.350 2.490 3.890 1.282 - C5 X94
88 79 1.000 2.820 3.890 1.282 A N5 X94
89 80 1.000 2.490 3.890 1.282 - CIM+ C94
90 81 0.80 2.820 3.890 1.282 - NIM+ C94
91 82 0.950 2.82 3.890 1.282 A N5OX X94
92 87 0.45 6. 4. 1.4 - FE+2 X94
93 88 0.55 6. 4. 1.4 - FE+3 X94
94 89 1.4 3.48 3.890 1.282 A F- X94
95 90 4.5 5.100 3.320 1.345 A CL- X94
96 91 6.0 6.000 3.190 1.359 A BR- X94
97 92 0.15 2. 4. 1.3 - LI+ X94
98 93 0.4 3.5 4. 1.3 - NA+ X94
99 94 1.0 5. 4. 1.3 - K+ X94
100 95 0.43 6. 4. 1.4 - ZN+2 X94
101 96 0.9 5. 4. 1.4 - CA+2 X94
102 97 0.35 6. 4. 1.4 - CU+1 X94
103 98 0.40 6. 4. 1.4 - CU+2 X94
104 99 0.35 3.5 4. 1.3 - MG+2 X94
105 $