Commits · 2f921936859d7e5bb1161f5a45f74f9e331e4de1 · tsoc / openmm

11 Dec, 2009 1 commit
- Fixed compilation warnings on Windows · 2f921936
  Peter Eastman authored Dec 11, 2009
  
  2f921936
25 Nov, 2009 2 commits
- Finished reference implementation of CustomGBForce · 3a6d79b3
  Peter Eastman authored Nov 25, 2009
  
  3a6d79b3
- Continuing implementation of CustomGBForce · 4747b0f2
  Peter Eastman authored Nov 25, 2009
  
  4747b0f2
24 Nov, 2009 1 commit
- Preliminary implementation of CustomGBForce · b5edab67
  Peter Eastman authored Nov 24, 2009
  
  b5edab67
19 Nov, 2009 1 commit
- Fixed compilation warnings under Windows · fa818ff9
  Peter Eastman authored Nov 19, 2009
  
  fa818ff9
18 Nov, 2009 1 commit
- Reference platform no longer premultiplies charges by sqrt(1/4*pi*eps0). · cf7d9866
  Peter Eastman authored Nov 18, 2009
  
  cf7d9866
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
23 Oct, 2009 1 commit
- 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
10 Sep, 2009 1 commit
- Revised method for selecting the PME mesh spacing · d5bbd1fc
  Peter Eastman authored Sep 10, 2009
  
  d5bbd1fc
21 Aug, 2009 1 commit
- Implemented tabulated functions in CUDA platform · 73c0da63
  Peter Eastman authored Aug 21, 2009
  
  73c0da63
20 Aug, 2009 1 commit
- Implemented tabulated functions in reference platform · 8f0e6d3c
  Peter Eastman authored Aug 20, 2009
  
  8f0e6d3c
18 Aug, 2009 1 commit
- Fixed errors and warnings under Windows · a1752463
  Peter Eastman authored Aug 18, 2009
  
  a1752463
14 Aug, 2009 1 commit
- Bug fixes to Ewald summation · 8480944d
  Peter Eastman authored Aug 14, 2009
  
  8480944d
06 Aug, 2009 1 commit
- Began CUDA implementation of CustomNonbondedForce · c9bf6eee
  Peter Eastman authored Aug 06, 2009
  
  c9bf6eee
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
15 Jul, 2009 1 commit
- Eliminate some double->float warnings in VC++. · 310d2602
  Michael Sherman authored Jul 15, 2009
  
  310d2602
14 Jul, 2009 3 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
- Fixed bugs in AndersenThermostat and CMMotionRemover · e06e0ea7
  Peter Eastman authored Jul 14, 2009
  
  e06e0ea7
10 Jul, 2009 2 commits
- Created VariableLangevinIntegrator · 952cfb5f
  Peter Eastman authored Jul 10, 2009
  
  952cfb5f
- Fixed some MSVC conversion warnings and moved method-local inclusion of pme.h... · 4cde8c54
  Michael Sherman authored Jul 10, 2009
```
Fixed some MSVC conversion warnings and moved method-local inclusion of pme.h up to start of LJ file -- it wouldn't compile when included locally due to attempt to match extern binding with anonymous struct type.
```
  4cde8c54
08 Jul, 2009 1 commit
- Implemented VariableVerletIntegrator::stepTo() · 3adfe31f
  Peter Eastman authored Jul 08, 2009
  
  3adfe31f
07 Jul, 2009 1 commit
- Implemented the PME method in the reference platform. · c66dd5a3
  Rossen Apostolov authored Jul 07, 2009
  
  c66dd5a3
02 Jul, 2009 2 commits
- Bug fix to selection of Ewald parameters · a5f8fb35
  Peter Eastman authored Jul 02, 2009
  
  a5f8fb35
- Automatically select Ewald parameters based on error tolerance · 83d57922
  Peter Eastman authored Jul 02, 2009
  
  83d57922
26 Jun, 2009 1 commit
- Created CUDA implementation of VariableVerletIntegrator · a1b2fd30
  Peter Eastman authored Jun 26, 2009
  
  a1b2fd30
25 Jun, 2009 1 commit
- Improved algorithm for VariableVerletIntegrator · 9cad8b27
  Peter Eastman authored Jun 25, 2009
  
  9cad8b27
23 Jun, 2009 2 commits
- Minor cleanups to VariableVerletIntegrator · 1b705ba9
  Peter Eastman authored Jun 23, 2009
  
  1b705ba9
- Created VariableVerletIntegrator · 09786e4b
  Peter Eastman authored Jun 23, 2009
  
  09786e4b
18 Jun, 2009 1 commit
- API changes to support variable time step integrators · da52d3ae
  Peter Eastman authored Jun 18, 2009
  
  da52d3ae
17 Jun, 2009 1 commit
- Eliminate two double-to-float conversion warnings by explicit casts to RealOpenMM. · 2763eed1
  Michael Sherman authored Jun 17, 2009
  
  2763eed1
12 Jun, 2009 1 commit
- Cleaned up constraint code and deleted obsolete constraint implementations · 05259f77
  Peter Eastman authored Jun 12, 2009
  
  05259f77
21 May, 2009 1 commit
- Working on new constraint algorithm · 6fd7f3bb
  Peter Eastman authored May 21, 2009
  
  6fd7f3bb
20 May, 2009 1 commit
- Improved how matrices get calculated for reference C-SHAKE algorithm. · 52c04559
  Peter Eastman authored May 20, 2009
  
  52c04559