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annotate alchemical_analysis/test-data/Free_energy_change_dF(t).txt @ 2:c1bcdba99bb3 draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit eefe89bfcd6c3e98f4e774e508ad0659dcc2f65c"
author chemteam
date Sun, 01 Dec 2019 09:47:35 -0500
parents 453311042f29
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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453311042f29 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
1 Time (ps) Forward (kcal/mol) Time (ps) Reverse (kcal/mol)
453311042f29 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
2 50.0 6.818 +- 0.423 0.0 4.777 +- 0.174
453311042f29 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
3 100.0 5.623 +- 0.339 50.0 4.274 +- 0.187
453311042f29 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
4 150.0 5.071 +- 0.296 100.0 4.549 +- 0.199
453311042f29 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
5 200.0 5.131 +- 0.265 150.0 4.838 +- 0.216
453311042f29 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
6 250.0 4.806 +- 0.240 200.0 4.562 +- 0.232
453311042f29 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
7 300.0 5.004 +- 0.219 250.0 4.632 +- 0.259
453311042f29 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
8 350.0 4.771 +- 0.202 300.0 4.809 +- 0.286
453311042f29 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
9 400.0 4.852 +- 0.191 350.0 4.657 +- 0.304
453311042f29 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
10 450.0 4.918 +- 0.182 400.0 4.726 +- 0.344
453311042f29 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
11 500.0 4.777 +- 0.174 450.0 4.138 +- 0.463