Commits · 475b8facb275e8f1db11a73e5b0ded1af13ffd7d · tsoc / openmm

"platforms/vscode:/vscode.git/clone" did not exist on "403b259599637f5fc2f6f23723149536b26b34e4"

07 May, 2010 1 commit
- Periodic box dimensions can be changed in the middle of a simulation · bcc6216d
  Peter Eastman authored May 07, 2010
  
  bcc6216d
14 Apr, 2010 1 commit
- OpenCL version of CustomHbondForce is now complete (except for exclusions) · 6ba9a156
  Peter Eastman authored Apr 14, 2010
  
  6ba9a156
05 Mar, 2010 1 commit
- Redesigned CustomHbondForce to be more general · be137f98
  Peter Eastman authored Mar 05, 2010
  
  be137f98
23 Feb, 2010 1 commit
- Implemented CustomHbondForce, including reference implementation. · 140081ec
  Peter Eastman authored Feb 23, 2010
  
  140081ec
06 Feb, 2010 1 commit
- Throw an exception if the cutoff distance is greater than half the box size (bug 1023) · a37f4b76
  Peter Eastman authored Feb 06, 2010
  
  a37f4b76
30 Jan, 2010 1 commit
- Created CustomTorsionForce, including reference implementation · bce05131
  Peter Eastman authored Jan 30, 2010
  
  bce05131
29 Jan, 2010 1 commit
- Created CustomAngleForce, including reference implementation · 881df1a5
  Peter Eastman authored Jan 29, 2010
  
  881df1a5
26 Jan, 2010 1 commit
- Implemented PME for OpenCL platform · b1a22214
  Peter Eastman authored Jan 26, 2010
  
  b1a22214
11 Dec, 2009 2 commits
- Use a consistent (and more accurate) value for electric constant everywhere. ... · 042ab1aa
  Peter Eastman authored Dec 11, 2009
```
Use a consistent (and more accurate) value for electric constant everywhere.  Also cleaned up handling of constants and units in various places.
```
  042ab1aa
- Fixed errors in API wrapper generation · 15a92011
  Peter Eastman authored Dec 11, 2009
  
  15a92011
25 Nov, 2009 1 commit

Added a version of Platform::getPlatform() that looks up platforms by name. ... · cfcebe26

Peter Eastman authored Nov 25, 2009

Added a version of Platform::getPlatform() that looks up platforms by name.  Added a Context constructor that allows platform-specific properties to be specified.

cfcebe26

24 Nov, 2009 1 commit
- Preliminary implementation of CustomGBForce · b5edab67
  Peter Eastman authored Nov 24, 2009
  
  b5edab67
17 Nov, 2009 1 commit

Redesigned CustomNonbondedForce to eliminate combining rules and allow the... · 70015b75

Peter Eastman authored Nov 17, 2009

Redesigned CustomNonbondedForce to eliminate combining rules and allow the expression to directly use parameters for individual particles.

70015b75

11 Nov, 2009 1 commit
- Created CustomExternalForce, along with the reference implementation · dc556529
  Peter Eastman authored Nov 11, 2009
  
  dc556529
10 Nov, 2009 1 commit
- Created CustomBondForce, along with the reference implementation · 3eb561ad
  Peter Eastman authored Nov 10, 2009
  
  3eb561ad
04 Nov, 2009 1 commit
- Removed warnings if number of particles == 1 · eeb94849
  Mark Friedrichs authored Nov 04, 2009
  
  eeb94849
03 Nov, 2009 2 commits

Fixes to make Windows happier · fb249907
Mark Friedrichs authored Nov 03, 2009

fb249907

dded GB/VI to Cuda platform · 7a36f461

Mark Friedrichs authored Nov 03, 2009

Free energy plugin added
Plugin will not run w/ Obc or GB/VI forces unless line 2004 of gpu.cpp (gpu->sim.totalNonbondOutputBuffers = 2*gpu->sim.nonbondOutputBuffers;) is commented in -- working on removing this constraint
Also unit tests for GB/VI currently fail

7a36f461

28 Oct, 2009 2 commits
- Fixed compilation errors and warnings under Windows · c3af8f4d
  Peter Eastman authored Oct 28, 2009
  
  c3af8f4d
- Fixed compilation error under Windows · 53b4e664
  Peter Eastman authored Oct 28, 2009
  
  53b4e664
24 Oct, 2009 1 commit
- Changed default value for Ewald error tolerance · f0cab877
  Peter Eastman authored Oct 24, 2009
  
  f0cab877
23 Oct, 2009 2 commits
- Bug fixes · a5a368d0
  Peter Eastman authored Oct 23, 2009
  
  a5a368d0
- Implemented new method for selecting Ewald and PME parameters · b5eda392
  Peter Eastman authored Oct 23, 2009
  
  b5eda392
22 Sep, 2009 1 commit
- Eliminated Stream and related classes, replacing their functionality with UpdateStateDataKernel. · f5aebbd4
  Peter Eastman authored Sep 22, 2009
  
  f5aebbd4
19 Sep, 2009 1 commit
- Restructured how force and energy computations are done to make it easier to... · 25af59f8
  Peter Eastman authored Sep 19, 2009
```
Restructured how force and energy computations are done to make it easier to write plugins for the CUDA platform
```
  25af59f8
12 Sep, 2009 1 commit
- Periodic box size is specified by System rather than NonbondedForce · 15811b7c
  Peter Eastman authored Sep 12, 2009
  
  15811b7c
20 Aug, 2009 1 commit
- Implemented tabulated functions in reference platform · 8f0e6d3c
  Peter Eastman authored Aug 20, 2009
  
  8f0e6d3c
03 Aug, 2009 1 commit
- Global parameters defined by CustomNonbondedForce can have default values · d099819a
  Peter Eastman authored Aug 03, 2009
  
  d099819a
30 Jul, 2009 1 commit
- CustomNonbondedForce supports named parameters, global parameters, more flexible combining rules · dad22074
  Peter Eastman authored Jul 30, 2009
  
  dad22074
29 Jul, 2009 1 commit
- Created CustomNonbondedForce, including reference implementation. · a63645c0
  Peter Eastman authored Jul 29, 2009
  
  a63645c0
16 Jul, 2009 2 commits
- Created API for platform-specific properties. CudaPlatform has a property for setting the device. · d147fc2c
  Peter Eastman authored Jul 16, 2009
  
  d147fc2c
- Renamed two files · b2038773
  Peter Eastman authored Jul 16, 2009
  
  b2038773
15 Jul, 2009 1 commit
- Add include file for time(). · 5510508f
  Michael Sherman authored Jul 15, 2009
  
  5510508f
14 Jul, 2009 2 commits
- Renamed OpenMMContext to Context · a4020466
  Peter Eastman authored Jul 14, 2009
  
  a4020466
- Allow the user to specify the reaction field dielectric constant · 95b8dbd6
  Peter Eastman authored Jul 14, 2009
  
  95b8dbd6
10 Jul, 2009 2 commits
- Changed a few method signatures to make them easier to wrap · bf3a4db6
  Peter Eastman authored Jul 10, 2009
  
  bf3a4db6
- Created VariableLangevinIntegrator · 952cfb5f
  Peter Eastman authored Jul 10, 2009
  
  952cfb5f
09 Jul, 2009 1 commit
- Removed wrong include line in openmmapi/src/NonbondedForce.cpp · d1b148cd
  Rossen Apostolov authored Jul 09, 2009
  
  d1b148cd
08 Jul, 2009 1 commit
- Implemented VariableVerletIntegrator::stepTo() · 3adfe31f
  Peter Eastman authored Jul 08, 2009
  
  3adfe31f
07 Jul, 2009 1 commit
- Added a "replace" flag to NonbondedForce::addException() · 96550721
  Peter Eastman authored Jul 07, 2009
  
  96550721