Commits · 7fb10336a145166b8f74c0e991dadf3f04fadf6b · tsoc / openmm

20 Feb, 2015 1 commit
- Cleaned up lots of formatting to be more consistent with the rest of OpenMM · 7fb10336
  peastman authored Feb 20, 2015
  
  7fb10336
03 Dec, 2014 1 commit
- Continuing to implement triclinic boxes in reference platform · 9e2b5a12
  peastman authored Dec 02, 2014
  
  9e2b5a12
02 Dec, 2014 1 commit
- Began implementing triclinic boxes in reference platform · e2977b91
  peastman authored Dec 02, 2014
  
  e2977b91
13 Oct, 2014 1 commit
- GBSAOBCForce allows the surface area energy to be changed · 34a604b8
  peastman authored Oct 13, 2014
  
  34a604b8
06 Aug, 2014 1 commit
- Continuing to create reference implementation of CustomManyParticleForce · b6e65ad6
  peastman authored Aug 06, 2014
  
  b6e65ad6
05 Aug, 2014 1 commit
- Began implementing CustomManyParticleForce · e1a378b7
  peastman authored Aug 05, 2014
  
  e1a378b7
12 Apr, 2014 2 commits
- Undid more erroneous changes. · fe312d9f
  John Chodera (MSKCC) authored Apr 12, 2014
  
  fe312d9f
- Undid some debug info. · 38db8fb1
  John Chodera (MSKCC) authored Apr 12, 2014
  
  38db8fb1
31 Jan, 2014 1 commit
- Renamed methods for dealing with TabulatedFunctions to avoid problems in... · 75a04e7f
  peastman authored Jan 31, 2014
```
Renamed methods for dealing with TabulatedFunctions to avoid problems in wrapper APIs.  Also fixed a few bugs.
```
  75a04e7f
23 Jan, 2014 1 commit
- Converted reference platform to process tabulated functions with the TabulatedFunction API · 98640b63
  peastman authored Jan 23, 2014
  
  98640b63
06 Dec, 2013 1 commit
- Major simplification to constraint handling in reference platform · 4d25f4e7
  peastman authored Dec 06, 2013
  
  4d25f4e7
16 Oct, 2013 1 commit
- Converted lots of ExpressionPrograms to CompiledExpressions · 54e47d2d
  peastman authored Oct 16, 2013
  
  54e47d2d
08 Oct, 2013 1 commit
- Lots of code cleanup related to constraints in the reference platform · e68df534
  peastman authored Oct 08, 2013
  
  e68df534
07 Oct, 2013 1 commit
- Created reference implementation of SETTLE · bb8c2c6f
  peastman authored Oct 07, 2013
  
  bb8c2c6f
01 Oct, 2013 2 commits
- Fixed bug in previous commit · 622cae17
  peastman authored Oct 01, 2013
  
  622cae17
- Ignore constraints that connect two massless particles (feature request 1915) · 803faa81
  peastman authored Oct 01, 2013
  
  803faa81
18 Sep, 2013 1 commit
- Reference implementation of CustomIntegrator did not initialize the random number seed correctly · 55ec5c4c
  peastman authored Sep 18, 2013
  
  55ec5c4c
14 Aug, 2013 1 commit
- Simplified reference platform code for processing nonbonded exclusions · 4b129949
  peastman authored Aug 14, 2013
  
  4b129949
05 Aug, 2013 1 commit
- Created API and reference implementation of restricting CustomNonbondedForce... · 9840ca70
  peastman authored Aug 05, 2013
```
Created API and reference implementation of restricting CustomNonbondedForce to selected interaction groups
```
  9840ca70
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

01 Jun, 2013 2 commits
- Removed duplicate kernels, slightly modified API for Python compatibility. · b7a24d6c
  Lee-Ping authored Jun 01, 2013
  
  b7a24d6c
- Code implemented and passes tests · 665de794
  Lee-Ping authored Jun 01, 2013
  
  665de794
31 May, 2013 1 commit
- Currently in the middle of implementing new version but not finished yet. · 85bf8e99
  Lee-Ping authored May 31, 2013
  
  85bf8e99
29 May, 2013 1 commit
- Added anisotropic MC barostat option, allowing x, y, and z lattice vectors to change independently. · 6f09ac01
  Lee-Ping authored May 29, 2013
  
  6f09ac01
14 May, 2013 1 commit
- Cleaned up reference API for constraints · 6fabca14
  Peter Eastman authored May 14, 2013
  
  6fabca14
06 May, 2013 1 commit
- Implemented switching function for CustomNonbondedForce · 44d812e6
  Peter Eastman authored May 06, 2013
  
  44d812e6
04 May, 2013 1 commit
- Began implementing switching function for Lennard-Jones · 21847f4a
  Peter Eastman authored May 04, 2013
  
  21847f4a
03 May, 2013 1 commit
- Began implementing long range correction for CustomNonbondedForce · 299b07a0
  Peter Eastman authored May 03, 2013
  
  299b07a0
15 Apr, 2013 1 commit
- Fixed bug that prevented constraints being applied when computing kinetic energy · 37b86c10
  Peter Eastman authored Apr 15, 2013
  
  37b86c10
12 Apr, 2013 1 commit
- When computing kinetic energy, make sure the shifted velocities are... · 820a6baa
  Peter Eastman authored Apr 12, 2013
```
When computing kinetic energy, make sure the shifted velocities are perpendicular to the constraints
```
  820a6baa
22 Mar, 2013 1 commit
- Replaced lots of tabs with spaces · b723e4af
  Peter Eastman authored Mar 22, 2013
  
  b723e4af
30 Oct, 2012 1 commit
- Added Context::applyVelocityConstraints() and Context::setVelocitiesToTemperature() · 8cc22e17
  Peter Eastman authored Oct 30, 2012
  
  8cc22e17
25 Oct, 2012 1 commit
- Kinetic energy is computed by the Integrator so it can adjust for leapfrog displacements · 925b00ec
  Peter Eastman authored Oct 25, 2012
  
  925b00ec
12 Jul, 2012 1 commit
- Fixed a memory leak · a90c90e2
  Peter Eastman authored Jul 12, 2012
  
  a90c90e2
07 Jun, 2012 1 commit
- Implemented updateParametersInContext() for five more Force classes · 99cebd08
  Peter Eastman authored Jun 07, 2012
  
  99cebd08
06 Jun, 2012 2 commits
- Implemented updateParametersInContext() for seven more Force classes · 4bc723ab
  Peter Eastman authored Jun 06, 2012
  
  4bc723ab
- Implemented updateParametersInContext() for GBSAOBCForce · b5e2a951
  Peter Eastman authored Jun 06, 2012
  
  b5e2a951
31 May, 2012 1 commit
- Implemented updateParametersInContext() for NonbondedForce · 59b0c5fa
  Peter Eastman authored May 31, 2012
  
  59b0c5fa
11 May, 2012 1 commit
- Implemented checkpointing · 188bf2ef
  Peter Eastman authored May 11, 2012
  
  188bf2ef
09 May, 2012 1 commit
- Created CustomCompoundBondForce, including reference implementation · 35aef079
  Peter Eastman authored May 09, 2012
  
  35aef079