Mercurial > repos > chemteam > mmpbsa_mmgbsa

annotate test-data/LigA_output.txt @ 0:52e64e8cf203 draft

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 a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
author chemteam
date Fri, 28 Feb 2020 03:47:30 -0500
parents
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
1 Remark line goes here
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
2 MASS
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
3
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
4 BOND
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
5
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
6 ANGLE
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
7
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
8 DIHE
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
9
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
10 IMPROPER
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
11 c2-ha-c2-ha 1.1 180.0 2.0 Using the default value
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
12 c2-c2-c2-os 1.1 180.0 2.0 Using the default value
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
13 c2-o -c2-o 1.1 180.0 2.0 Using the default value
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
14 c2-c3-c2-ha 1.1 180.0 2.0 Using the default value
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
15 c2-c2-c2-c2 1.1 180.0 2.0 Using the default value
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
16 c2-c2-c2-ha 1.1 180.0 2.0 Using the default value
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
17
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
18 NONBON
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
19
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
20
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
chemteam
parents:
diff changeset
21