Commits · 95584c969828850f8f924e0bb8638e6c888c5eb5 · tsoc / openmm

27 Aug, 2015 1 commit
- Python 2/3 compatibility in single code base, plus python 3 testing on travis. · b7088b74
  peastman authored Aug 10, 2015
  
  b7088b74
12 Aug, 2015 1 commit
- Show fewer warnings on Visual Studio · 7509c2bf
  Peter Eastman authored Aug 12, 2015
  
  7509c2bf
02 Jul, 2015 1 commit
- Vec3 macro changes for CUDA · 42c7781a
  Robert McGibbon authored Jul 01, 2015
  
  42c7781a
30 Jun, 2015 1 commit
- Fixed bug in RPMD contractions · e06d55f2
  peastman authored Jun 30, 2015
  
  e06d55f2
18 Feb, 2015 1 commit
- Do not allow standard barostats to be used with RPMDIntegrator · 38e19cbe
  peastman authored Feb 18, 2015
  
  38e19cbe
14 Oct, 2014 1 commit
- Removed some unnecessary library references that caused problems for conda on OS X · dd27dd07
  peastman authored Oct 14, 2014
  
  dd27dd07
11 Apr, 2014 1 commit
- Removed _d suffix from debug libraries · 1cb3190e
  peastman authored Apr 11, 2014
  
  1cb3190e
13 Mar, 2014 1 commit
- Created RPMDIntegrator::getTotalEnergy() · 66738579
  peastman authored Mar 13, 2014
  
  66738579
14 Jan, 2014 1 commit
- Detect Visual Studio in a way that works correctly with NMake files · 19dd114e
  peastman authored Jan 13, 2014
  
  19dd114e
11 Dec, 2013 1 commit
- RPMD works correctly with a barostat · 88a11531
  peastman authored Dec 11, 2013
  
  88a11531
05 Dec, 2013 1 commit
- More fixes for problems on OS X 10.9 · 2cd817b4
  peastman authored Dec 04, 2013
  
  2cd817b4
13 Nov, 2013 1 commit
- Fixed errors on OS X 10.9: link against libc++ instead of libstdc++ · c1f64b3f
  peastman authored Nov 13, 2013
  
  c1f64b3f
07 Nov, 2013 1 commit
- Fixed compilation errors on OS X 10.9 · 9a26412b
  peastman authored Nov 07, 2013
  
  9a26412b
08 Oct, 2013 1 commit
- Added option to omit PILE thermostat from RPMD · 3e36fd7e
  peastman authored Oct 08, 2013
  
  3e36fd7e
09 Sep, 2013 1 commit
- Minor code cleanup · 1330af5c
  peastman authored Sep 09, 2013
  
  1330af5c
06 Sep, 2013 1 commit
- Fixed bug in RPMD contractions · a6f4acb6
  peastman authored Sep 06, 2013
  
  a6f4acb6
26 Aug, 2013 1 commit
- Fixed bug in RPMD when using contractions · e59e6f93
  peastman authored Aug 26, 2013
  
  e59e6f93
19 Aug, 2013 1 commit
- Fixed bug in RPMD contractions · 5e078fdd
  peastman authored Aug 19, 2013
  
  5e078fdd
15 Aug, 2013 1 commit
- Fixed an overly sensitive test case that tended to fail · d74c8d0c
  peastman authored Aug 15, 2013
  
  d74c8d0c
17 Jul, 2013 1 commit
- Fixed compilation problems on Windows · 8d9ef563
  peastman authored Jul 16, 2013
  
  8d9ef563
15 Jul, 2013 1 commit
- RPMDIntegrator.setPositions() did not take periodic box offsets into account · 09970632
  peastman authored Jul 15, 2013
  
  09970632
08 Jul, 2013 1 commit

Platform specific header files get installed. This allows plugins to be built... · 300758a5

peastman authored Jul 08, 2013

Platform specific header files get installed.  This allows plugins to be built with just an OpenMM installation, not a full source tree.

300758a5

13 Jun, 2013 1 commit
- Remove hardcoded osx sysroot · 960d2010
  Justin MacCallum authored Jun 12, 2013
  
  960d2010
03 Jun, 2013 1 commit
- Improved error messages when an invalid number of contracted beads is specified · e5cc38cf
  peastman authored Jun 03, 2013
  
  e5cc38cf
31 May, 2013 2 commits
- Created OpenCL implementation of ring polymer contraction · 8656e3ba
  peastman authored May 31, 2013
  
  8656e3ba
- Created CUDA implementation of ring polymer contraction · 863447a6
  peastman authored May 30, 2013
  
  863447a6
28 May, 2013 1 commit

Integrators control when atom reordering gets done, instead of having it... · 18f78c1e

peastman authored May 28, 2013

Integrators control when atom reordering gets done, instead of having it happen automatically when forces are evaluated.  This simplifies some code, and also improves unintuitive behavior with CustomIntegrator.

18f78c1e

26 Apr, 2013 1 commit
- Fixed thread synchronization problem in RPMD kernels · 647b2ea1
  Peter Eastman authored Apr 26, 2013
  
  647b2ea1
25 Apr, 2013 1 commit
- Fixed thread synchronization problem in RPMD kernels · bcf9f9b4
  Peter Eastman authored Apr 25, 2013
  
  bcf9f9b4
10 Apr, 2013 1 commit
- RPMD supports virtual sites · 3e7616fc
  Peter Eastman authored Apr 10, 2013
  
  3e7616fc
05 Apr, 2013 1 commit
- RPMDIntegrator::getState() applies periodic boundary conditions based on copy 0 (see bug 1833) · 9a55eeec
  Peter Eastman authored Apr 05, 2013
  
  9a55eeec
14 Feb, 2013 1 commit
- RPMDIntegrator invokes updateContextState() (see bug 1798) · 88812cd1
  Peter Eastman authored Feb 14, 2013
  
  88812cd1
18 Dec, 2012 1 commit
- Plugins were ignoring the options for whether to build OpenCL and CUDA test cases · c4e46a10
  Peter Eastman authored Dec 18, 2012
  
  c4e46a10
14 Dec, 2012 1 commit

When converting to fixed point, multiply by 0x100000000 instead of 0xFFFFFFFF.... · 18355094

Peter Eastman authored Dec 14, 2012

When converting to fixed point, multiply by 0x100000000 instead of 0xFFFFFFFF.  This should be (very very slightly) more accurate, since its reciprocal can be exactly represented in floating point.

18355094

06 Dec, 2012 1 commit
- Fixed test failures caused by linking to the same library twice, once... · 26a34a73
  Peter Eastman authored Dec 06, 2012
```
Fixed test failures caused by linking to the same library twice, once statically and once dynamically
```
  26a34a73
16 Nov, 2012 1 commit
- RPMD supports mixed and double precision · cd6af26e
  Peter Eastman authored Nov 16, 2012
  
  cd6af26e
05 Nov, 2012 1 commit
- Created CUDA implementation of RPMD · 05198df6
  Peter Eastman authored Nov 05, 2012
  
  05198df6