Commits · 42ebb83746183c09e63614695e904d599dc50d5e · tsoc / openmm

05 Sep, 2013 2 commits
- Merge pull request #128 from peastman/master · 42ebb837
  peastman authored Sep 05, 2013
```
Changes needed by PDBFixer
```
  42ebb837
- PdbStructure records SEQRES records · 5719a05d
  peastman authored Sep 05, 2013
  
  5719a05d
04 Sep, 2013 1 commit
- addHydrogens() does not require a ForceField to be specified · 30b4cf1c
  peastman authored Sep 04, 2013
  
  30b4cf1c
03 Sep, 2013 3 commits
- Merge pull request #126 from peastman/master · 9f206616
  peastman authored Sep 03, 2013
```
Minor enhancements and bug fixes
```
  9f206616
- Minor enhancements/fixes to PDBFile · 808504df
  peastman authored Sep 03, 2013
  
  808504df
- Fixed compilation error when total system mass is 0 · d0f8db59
  peastman authored Sep 03, 2013
  
  d0f8db59
29 Aug, 2013 2 commits
- Merge pull request #125 from peastman/master · e76fe9c2
  peastman authored Aug 29, 2013
```
Improved error checking in ForceField
```
  e76fe9c2
- Improved error checking in ForceField · 61ea4d43
  peastman authored Aug 29, 2013
  
  61ea4d43
27 Aug, 2013 4 commits
- Merge pull request #123 from peastman/gb2 · 9df60d18
  peastman authored Aug 27, 2013
```
Apply an offset to GB energy when using a cutoff to reduce the discontinuity
```
  9df60d18
- Fixed an incorrect sign · f55a30ae
  peastman authored Aug 27, 2013
  
  f55a30ae
- CustomGBForces apply the same energy offset as GBSAOBCForce · 94944787
  peastman authored Aug 26, 2013
  
  94944787
- GBSAOBCForce adds an offset to the energy to reduce the discontinuity at the cutoff · b245e772
  peastman authored Aug 26, 2013
  
  b245e772
26 Aug, 2013 4 commits
- Merge pull request #122 from peastman/master · 1d4f5411
  peastman authored Aug 26, 2013
```
Fixed bug in RPMD when using contractions
```
  1d4f5411
- Fixed bug in RPMD when using contractions · e59e6f93
  peastman authored Aug 26, 2013
  
  e59e6f93
- Merge pull request #121 from peastman/master · c010cffc
  peastman authored Aug 26, 2013
```
Fixed bug in Fortran header
```
  c010cffc
- Fixed bug in Fortran header · cf66c678
  peastman authored Aug 26, 2013
  
  cf66c678
23 Aug, 2013 6 commits
- Merge pull request #118 from rmcgibbo/clplatformselect · f915b68a
  peastman authored Aug 23, 2013
```
Iterate through available OpenCL platforms when searching for the fastest OpenCL device
```
  f915b68a
- Merge pull request #119 from rmcgibbo/staging · acf7db67
  peastman authored Aug 23, 2013
```
Stage python app tests in the build directory
```
  acf7db67
- Stage python app tests in the build directory · 7e8da785
  Robert McGibbon authored Aug 22, 2013
  
  7e8da785
- tab to space · eed3efbf
  Robert McGibbon authored Aug 22, 2013
  
  eed3efbf
- bugfixes to previous commit · 27b802cf
  Robert McGibbon authored Aug 22, 2013
  
  27b802cf
- initial commit on this idea · 576eb902
  Robert McGibbon authored Aug 22, 2013
  
  576eb902
21 Aug, 2013 3 commits
- Merge pull request #116 from peastman/master · 193c8d97
  peastman authored Aug 21, 2013
```
Bug fixes
```
  193c8d97
- Some example files were not being installed · 8edf13a2
  peastman authored Aug 21, 2013
  
  8edf13a2
- Merge pull request #115 from rmcgibbo/py3 · b18c82c8
  peastman authored Aug 21, 2013
```
Small py3k fixes
```
  b18c82c8
20 Aug, 2013 6 commits
- cpuid() works correctly on both 32 and 64 bit OSes · 3bbbeb8e
  peastman authored Aug 20, 2013
  
  3bbbeb8e
- Fixed a compilation error on some OSes · a8ff237c
  peastman authored Aug 20, 2013
  
  a8ff237c
- force integer division · 6e89e067
  Robert McGibbon authored Aug 19, 2013
  
  6e89e067
- 2to3 fixes for argon-chemical-potential · 260b9598
  Robert McGibbon authored Aug 19, 2013
  
  260b9598
- make testInstallation py2/3 · 443dceb8
  Robert McGibbon authored Aug 19, 2013
  
  443dceb8
- Merge pull request #114 from rmcgibbo/modeller-context · 7dd882eb
  peastman authored Aug 19, 2013
```
del the context after its use in addHydrogens
```
  7dd882eb
19 Aug, 2013 8 commits
- del the context after its call in addHydrogens · f36b8080
  Robert McGibbon authored Aug 19, 2013
  
  f36b8080
- Merge pull request #113 from peastman/master · 8f9f824e
  peastman authored Aug 19, 2013
```
Documentation updates for 5.2.
```
  8f9f824e
- Documentation updates for 5.2. · e0b8e2aa
  peastman authored Aug 19, 2013
  
  e0b8e2aa
- Merge pull request #112 from peastman/master · 8dbe1427
  peastman authored Aug 19, 2013
```
Fixed deserialization error caused by SWIG not setting the object ownership flag (see bug 1902)
```
  8dbe1427
- Fixed deserialization error caused by SWIG not setting the object ownership flag (see bug 1902) · b4b121bf
  peastman authored Aug 19, 2013
  
  b4b121bf
- Merge pull request #111 from peastman/master · 25f18524
  peastman authored Aug 19, 2013
```
Fixed bug in RPMD contractions
```
  25f18524
- Merge branch 'master' of https://github.com/peastman/openmm · 8f79f59e
  Peter Eastman authored Aug 19, 2013
  
  8f79f59e
- Fixed bug in RPMD contractions · 5e078fdd
  peastman authored Aug 19, 2013
  
  5e078fdd
16 Aug, 2013 1 commit
- Merge pull request #110 from peastman/master · cf990200
  peastman authored Aug 16, 2013
```
Fixed numeric problems using PME with Drude particles
```
  cf990200