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Fixed water pdb naming by also identifying water hyrdogens. Force Field X Build #92: Commit 79bd027 pushed by jmill1125
9m 54s master
master
9m 54s
Added logic in Utilities class to correctly convert DNA atoms in XYZ … Force Field X Build #91: Commit 2b05ab9 pushed by jmill1125
21s master
master
21s
Started adding polypeptide parsing. Force Field X Build #90: Commit 7f082a4 pushed by jmill1125
8m 40s master
master
8m 40s
Implementated XYZ/ARC to PDB for DNA, water, and NA/CL ions. Force Field X Build #89: Commit 64a0e93 pushed by jmill1125
10m 19s master
master
10m 19s
Working version of converting .arc files to .pdb with correct residue… Force Field X Build #88: Commit 5def3f2 pushed by jmill1125
10m 26s master
master
10m 26s
First pass at created new script to save XYZ files as correct PDB fil… Force Field X Build #87: Commit 5e7494a pushed by jmill1125
10m 15s master
master
10m 15s
Added chain logic to mutation atom printing. Force Field X Build #86: Commit 55d66cf pushed by jmill1125
10m 11s master
master
10m 11s
Changed residue alchemical flag to only require chain and residue num… Force Field X Build #85: Commit b0656a5 pushed by jmill1125
8m 46s master
master
8m 46s
Added option for specifing alchemical residues where amino acid side … Force Field X Build #84: Commit 0b54adb pushed by jmill1125
9m 42s master
master
9m 42s
Merge remote-tracking branch 'upstream/master' Force Field X Build #83: Commit 93d70e3 pushed by jmill1125
4m 36s master
master
4m 36s
Merged with Platform-DT flag and updated all forces to use ForceField… Force Field X Build #82: Commit e326033 pushed by jmill1125
8m 35s master
master
8m 35s
Merge remote-tracking branch 'SchniedersLab/master' Force Field X Build #81: Commit 683e599 pushed by jmill1125
8m 41s master
master
8m 41s
Merge remote-tracking branch 'SchniedersLab/master' Force Field X Build #80: Commit efb5dc5 pushed by jmill1125
9m 35s master
master
9m 35s
Rollback changes to AmoebaVdwForce. Force Field X Build #79: Commit 3ba7523 pushed by jmill1125
9m 30s master
master
9m 30s
Added the rest of the bonded terms for OpenMM Dual Topology. Modified… Force Field X Build #78: Commit 7eff59e pushed by jmill1125
9m 24s master
master
9m 24s
Added Out-of-Plane Bend, Pi-Orbital Torsion, Stretch-Bend, and Torsio… Force Field X Build #77: Commit af4d48b pushed by jmill1125
9m 21s master
master
9m 21s
Fixed Urey-Bradley update forces and started handling bonded 'restrai… Force Field X Build #76: Commit 8789bcb pushed by jmill1125
9m 24s master
master
9m 24s
Added Ange and Urey-Bradley forces to OpenMMDualTopologySystem. Also … Force Field X Build #75: Commit 4075937 pushed by jmill1125
9m 29s master
master
9m 29s
Merge OpenMM Dual Topology implementation. Force Field X Build #74: Commit d9b0dd2 pushed by jmill1125
10m 30s master
master
10m 30s
Fixed starting from DYN file without lambda data present. Force Field X Build #73: Commit 5987c3a pushed by jmill1125
9m 17s master
master
9m 17s
Added restart support for reverse NEQ, removed restart NEQ extra step… Force Field X Build #72: Commit b4cfe70 pushed by jmill1125
9m 17s master
master
9m 17s
Fixed restart handling. No support for reverse NEQ yet. Force Field X Build #71: Commit 4236d91 pushed by jmill1125
9m 24s master
master
9m 24s
Allowed NonEquilibrium Dynamics to restart from DYN file. Force Field X Build #70: Commit bd2c6f3 pushed by jmill1125
10m 33s master
master
10m 33s
Allow NucleicAcidAnalysis to properly handle archive files. Force Field X Build #69: Commit 180f286 pushed by jmill1125
9m 36s master
master
9m 36s
Merge remote-tracking branch 'upstream/master' Force Field X Build #68: Commit f0383f9 pushed by jmill1125
8m 12s master
master
8m 12s