Commits · 6b4d27e9ad953a3c3ca6fe45dd025c46585e027c · tsoc / openmm

07 Mar, 2018 2 commits
- use NotImplementedError for raising exception · 6b4d27e9
  Sunhwan Jo authored Mar 07, 2018
  
  6b4d27e9
- provide error description · 2b2c98c0
  Sunhwan Jo authored Mar 06, 2018
  
  2b2c98c0
06 Mar, 2018 1 commit

Sunhwan Jo authored Mar 06, 2018

- Test system is translated to the origin
- Energy is computed again after updating Gromacs input to reflect no-cutoff option (rcoulomb = rlist = rvdw = 0.0)

0db10f6c

04 Mar, 2018 2 commits
- add test case for virtual site/nbfix · 25e253cf
  Sunhwan Jo authored Mar 04, 2018
  
  25e253cf
- make nbfix test to find the term between same atom types · 1d6bfef4
  Sunhwan Jo authored Mar 04, 2018
  
  1d6bfef4
20 Nov, 2017 1 commit
- make nbfix test using only the unique atom types · 37589154
  Sunhwan Jo authored Nov 20, 2017
  
  37589154
18 Nov, 2017 1 commit
- add NBFIX/VSTIE2 handling · 504d9c71
  Sunhwan Jo authored Nov 18, 2017
  
  504d9c71
12 Nov, 2017 3 commits
- Merge pull request #1933 from swails/test-cuda-versions · 76d0252c
  peastman authored Nov 12, 2017
```
Test both CUDA 8 and CUDA 9 (and have it work concurrently).
```
  76d0252c
- Test both CUDA 8 and CUDA 9 (and have it work concurrently). · 0447a9b5
  Jason Swails authored Nov 12, 2017
  
  0447a9b5
- Merge pull request #1932 from peastman/contiguous · cee3b812
  peastman authored Nov 11, 2017
```
Require atoms and residues to be contiguous
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  cee3b812
10 Nov, 2017 1 commit
- Require atoms and residues to be contiguous · d4c9eb1d
  Peter Eastman authored Nov 10, 2017
  
  d4c9eb1d
07 Nov, 2017 2 commits
- Merge pull request #1927 from peastman/cudaerror · 33e2c3cd
  peastman authored Nov 07, 2017
```
Fixed error using CUDA 8.0 toolkit with 9.0 driver
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  33e2c3cd
- Fixed error using CUDA 8.0 toolkit with 9.0 driver · 820acd5f
  Peter Eastman authored Nov 07, 2017
  
  820acd5f
04 Nov, 2017 1 commit
- Merge pull request #1924 from peastman/segfault · 4810bac7
  peastman authored Nov 03, 2017
```
Fixed a segfault
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  4810bac7
03 Nov, 2017 1 commit
- Fixed a segfault · 0fc3a50a
  peastman authored Nov 03, 2017
  
  0fc3a50a
07 Oct, 2017 2 commits
- Merge pull request #1915 from peastman/nbfix · 956df416
  peastman authored Oct 07, 2017
```
Fixed bug in LennardJonesGenerator
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  956df416
- Fixed bug in LennardJonesGenerator · 9f25f4fa
  peastman authored Oct 06, 2017
  
  9f25f4fa
26 Sep, 2017 4 commits
- Merge pull request #1908 from JoaoRodrigues/asym_chain_fix · 57f3be7e
  peastman authored Sep 25, 2017
```
Fixed chain labeling in mmCIF files IO.
```
  57f3be7e
- Fixed test file name. Humans should not multithread. · 8d59a6be
  João Rodrigues authored Sep 25, 2017
  
  8d59a6be
- Changed format to 'pdbx' for consistency within the test framework. Added... · 42a6db25
  João Rodrigues authored Sep 25, 2017
```
Changed format to 'pdbx' for consistency within the test framework. Added 'cif' to CMakeLists.txt for correctness for the future
```
  42a6db25
- Changed all 'label_*' calls to 'auth_*' calls to match PDB format specifications. · db637054
  João Rodrigues authored Sep 25, 2017
  
  db637054
25 Sep, 2017 3 commits
- Added test for multiple chains in mmCIF files · 9a5004bf
  João Rodrigues authored Sep 25, 2017
  
  9a5004bf
- Removed references to 'label_asym_id' and corrected atomKey to use proper chainIdCol values. · 774638c3
  João Rodrigues authored Sep 25, 2017
  
  774638c3
- Merge pull request #1906 from peastman/volta · f3e727df
  peastman authored Sep 25, 2017
```
Support for Volta
```
  f3e727df
24 Sep, 2017 1 commit
- Fixed chain labeling in mmCIF files IO. · 2842dd7c
  João Rodrigues authored Sep 23, 2017
  
  2842dd7c
21 Sep, 2017 2 commits
- Removed debugging code · e28c6947
  peastman authored Sep 21, 2017
  
  e28c6947
- Replace __ballot() with __ballot_sync() · df95e2d6
  peastman authored Sep 21, 2017
  
  df95e2d6
16 Sep, 2017 2 commits
- Merge pull request #1903 from stefdoerr/stefdoerr-removed-unused-line · 74ad9a16
  peastman authored Sep 16, 2017
```
removed unused line
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  74ad9a16
- removed unused line · 45710f2f
  Stefan Doerr authored Sep 16, 2017
  
  45710f2f
15 Sep, 2017 1 commit
- Beginnings of volta support · 0221ee14
  Peter Eastman authored Sep 15, 2017
  
  0221ee14
13 Sep, 2017 1 commit
- Merge pull request #1895 from peastman/periodic · 1ef93e47
  peastman authored Sep 13, 2017
```
Reporters can request wrapped or unwrapped coordinates
```
  1ef93e47
12 Sep, 2017 1 commit
- Merge pull request #1898 from peastman/reinitialize · 97ff35ad
  peastman authored Sep 12, 2017
```
Context.reinitialize() can optionally preserve state information
```
  97ff35ad
11 Sep, 2017 3 commits
- Merge pull request #1896 from peastman/patch · 7f4143a1
  peastman authored Sep 11, 2017
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Ignore duplicate patch specifications
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  7f4143a1
- Context.reinitialize() can optionally preserve state information · e1db7ee4
  peastman authored Sep 11, 2017
  
  e1db7ee4
- Ignore duplicate patch specifications · fd948b0d
  peastman authored Sep 11, 2017
  
  fd948b0d
08 Sep, 2017 1 commit
- Reporters can request wrapped or unwrapped coordinates · ce423ce1
  peastman authored Sep 08, 2017
  
  ce423ce1
07 Sep, 2017 2 commits
- Merge pull request #1891 from peastman/tabulated · 546ec2fd
  peastman authored Sep 07, 2017
```
getTabulatedFunction() returns correct subclass
```
  546ec2fd
- Merge pull request #1889 from peastman/groupderiv · e22b1955
  peastman authored Sep 06, 2017
```
Fixed error using interaction groups with parameter derivatives
```
  e22b1955
06 Sep, 2017 2 commits
- getTabulatedFunction() returns correct subclass · 1763045b
  peastman authored Sep 06, 2017
  
  1763045b
- Fixed error using interaction groups with parameter derivatives · 9bdab7b6
  peastman authored Sep 06, 2017
  
  9bdab7b6