Commits · b0dacea0097e51aecbbe700d13dfd9cb389f3af5 · tsoc / openmm

08 Aug, 2019 1 commit
- Changed forcefield to not use dispersion corrections for CHARMM · b0dacea0
  Andreas Krämer authored Aug 08, 2019
  
  b0dacea0
06 Aug, 2019 1 commit
- fixes for python2 and forcefield class · 1d3804df
  Andreas Krämer authored Aug 06, 2019
  
  1d3804df
05 Aug, 2019 1 commit
- recalculated CHARMM energies for Drude and NBFIX tests · 4c9bb3de
  Andreas Krämer authored Aug 05, 2019
  
  4c9bb3de
03 Aug, 2019 3 commits
- removed old comment · 7719f4aa
  Andreas Krämer authored Aug 03, 2019
  
  7719f4aa
- Merge branch 'master' into charmmfixes · 04042076
  Andreas Krämer authored Aug 02, 2019
  
  04042076
- Throw PSF warning only in serious cases · d59f19e4
  Andreas Krämer authored Aug 02, 2019
```
when the number of molecules does not agree
with the number of holders.
```
  d59f19e4
02 Aug, 2019 2 commits
- added fixes for issue #2353 · f38da875
  Andreas Krämer authored Aug 02, 2019
  
  f38da875
- added broken tests for issue #2353 · 59dfbc18
  Andreas Krämer authored Aug 02, 2019
  
  59dfbc18
01 Aug, 2019 5 commits
- Merge pull request #2357 from peastman/psfbox · 2ff59259
  peastman authored Aug 01, 2019
```
Improved API for setting periodic box vectors in CharmmPsfFile
```
  2ff59259
- Improved API for setting periodic box vectors in CharmmPsfFile · 202be04d
  peastman authored Aug 01, 2019
  
  202be04d
- Merge pull request #2356 from peastman/autoclear · 37d4b472
  peastman authored Aug 01, 2019
```
Fixed error related to autoclear buffers on OpenCL
```
  37d4b472
- Fixed error related to autoclear buffers on OpenCL · d0d66f30
  peastman authored Aug 01, 2019
  
  d0d66f30
- Merge pull request #2355 from peastman/insertion · 30d72a5c
  peastman authored Aug 01, 2019
```
Fixed errors with residue insertion codes
```
  30d72a5c
31 Jul, 2019 3 commits
- Fixed errors with residue insertion codes · 5c8644d8
  peastman authored Jul 31, 2019
  
  5c8644d8
- Merge pull request #2350 from swails/bugfix/2348 · a93a74de
  peastman authored Jul 31, 2019
```
Don't parse resid
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  a93a74de
- Merge pull request #2352 from peastman/sampling · 2e86184b
  peastman authored Jul 31, 2019
```
Added simulated tempering and metadynamics scripts
```
  2e86184b
30 Jul, 2019 2 commits
- Fixed error on Windows · 78804789
  peastman authored Jul 30, 2019
  
  78804789
- Fixed error on Python 2.7 · 5e671019
  peastman authored Jul 30, 2019
  
  5e671019
29 Jul, 2019 3 commits
- Made test case more robust · 09cac167
  peastman authored Jul 29, 2019
  
  09cac167
- Removed unnecessary imports that were causing errors · 5274e2d0
  peastman authored Jul 29, 2019
  
  5274e2d0
- Added description of enhanced sampling methods to manual · c3d58d2d
  peastman authored Jul 29, 2019
  
  c3d58d2d
21 Jul, 2019 1 commit
- Don't parse resid, since we don't do anything with it anyway and it is not... · f3028508
  Jason Swails authored Jul 21, 2019
```
Don't parse resid, since we don't do anything with it anyway and it is not required to be an integer.
```
  f3028508
12 Jul, 2019 4 commits
- Added test case for simulated tempering · 63b78261
  peastman authored Jul 12, 2019
  
  63b78261
- Added simulated tempering and metadynamics classes · e8a72716
  peastman authored Jul 12, 2019
  
  e8a72716
- Merge pull request #2345 from peastman/vagrant · ec5f7a18
  peastman authored Jul 12, 2019
```
Updates to Vagrant VM for building 7.4
```
  ec5f7a18
- Updates to Vagrant VM for building 7.4 · af0e4d48
  peastman authored Jul 12, 2019
  
  af0e4d48
05 Jul, 2019 4 commits
- Merge pull request #2341 from peastman/appveyor · ade03d02
  peastman authored Jul 05, 2019
```
Trying to get appveyor working again
```
  ade03d02
- Trying to get appveyor working again · e85b2b7f
  peastman authored Jul 05, 2019
  
  e85b2b7f
- Merge pull request #2340 from peastman/numpy · 686e68dc
  peastman authored Jul 05, 2019
```
Optimized conversion of 1D Numpy array to C++ vector<double>
```
  686e68dc
- Optimized conversion of 1D Numpy array to C++ vector<double> · 71b24fad
  peastman authored Jul 05, 2019
  
  71b24fad
01 Jul, 2019 2 commits
- Merge pull request #2336 from peastman/apoa1 · b9a1bee6
  peastman authored Jul 01, 2019
```
Install apoa1.pdb
```
  b9a1bee6
- Install apoa1.pdb · 99f8c2c1
  peastman authored Jul 01, 2019
  
  99f8c2c1
28 Jun, 2019 1 commit
- Merge pull request #2332 from peastman/energies · 493a2287
  peastman authored Jun 28, 2019
```
Fixed bug in CustomIntegrator
```
  493a2287
27 Jun, 2019 1 commit
- Fixed bug in CustomIntegrator · 9695c4cf
  Peter Eastman authored Jun 27, 2019
  
  9695c4cf
24 Jun, 2019 2 commits
- Merge pull request #2328 from peastman/offset · a351c396
  peastman authored Jun 24, 2019
```
Fixed error applying parameter offsets with CPU platform
```
  a351c396
- Fixed error applying parameter offsets with CPU platform · 35b7189c
  Peter Eastman authored Jun 24, 2019
  
  35b7189c
21 Jun, 2019 2 commits
- Merge pull request #2326 from peastman/ppc · d5905f89
  peastman authored Jun 21, 2019
```
Fixed error on PPC
```
  d5905f89
- Fixed error on PPC · 204a1dcc
  peastman authored Jun 21, 2019
  
  204a1dcc
16 Jun, 2019 2 commits
- Merge pull request #2317 from jing-huang/master · 6e073b48
  peastman authored Jun 16, 2019
```
Support CHARMM psf that contains colinear type of lonepair.
```
  6e073b48
- Correct the way to compare vector and to do assertAlmostEqual rather than assertEqual. · 75bedabe
  huangj authored Jun 16, 2019
  
  75bedabe