Commits · 3c16ceff2cc1964149da9f0f3a794d365efb0695 · tsoc / openmm

13 Jan, 2011 1 commit
- Fixed bug in evaluating tabulated functions · 3c16ceff
  Peter Eastman authored Jan 13, 2011
  
  3c16ceff
13 Oct, 2010 1 commit
- Removed entries that were not needed · e6c19b54
  Mark Friedrichs authored Oct 13, 2010
  
  e6c19b54
11 Oct, 2010 1 commit
- Custom functions are now represented by natural splines · 4e1e1b11
  Peter Eastman authored Oct 11, 2010
  
  4e1e1b11
09 Oct, 2010 2 commits
- Continuing efforts to fix compilation errors under Windows · 06a98e93
  Peter Eastman authored Oct 09, 2010
  
  06a98e93
- Cutoffs/PBC for Vdw force · b8e12104
  Mark Friedrichs authored Oct 09, 2010
  
  b8e12104
07 Oct, 2010 1 commit
- Hopefully fixed compilation errors on Windows · 45b0302d
  Peter Eastman authored Oct 07, 2010
  
  45b0302d
01 Oct, 2010 1 commit
- Revised molecule identification by Cuda platform to allow plugins to specify molecule structure · 640d8f0a
  Peter Eastman authored Oct 01, 2010
  
  640d8f0a
29 Sep, 2010 1 commit
- More cleanup for Windows compilation · 3cae6a22
  Mark Friedrichs authored Sep 29, 2010
  
  3cae6a22
10 Sep, 2010 1 commit
- Minor optimizations to PME · 3763b76b
  Peter Eastman authored Sep 10, 2010
  
  3763b76b
03 Sep, 2010 1 commit
- Simplified PME code, eliminating an unnecessary kernel. · acb46362
  Peter Eastman authored Sep 03, 2010
  
  acb46362
01 Sep, 2010 1 commit
- Cuda platform was updating velocities incorrectly on the first time step · 9f4bd981
  Peter Eastman authored Sep 01, 2010
  
  9f4bd981
31 Aug, 2010 1 commit
- Use double precision when available to increase integration accuracy · 7c1846a8
  Peter Eastman authored Aug 31, 2010
  
  7c1846a8
28 Aug, 2010 1 commit
- AndersenThermostat works correctly with constraints (see bug 1319) · d9941f47
  Peter Eastman authored Aug 28, 2010
  
  d9941f47
20 Jul, 2010 1 commit
- Created CUDA implementation of CMAPTorsionForce · 2a313e48
  Peter Eastman authored Jul 20, 2010
  
  2a313e48
13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c
29 Jun, 2010 1 commit
- Added static to __device__ declarations to allow compilation w/ CUDA 3.1 · 2833fb44
  Mark Friedrichs authored Jun 29, 2010
  
  2833fb44
10 Jun, 2010 1 commit
- Major optimizations to PME performance · 98c30a3f
  Peter Eastman authored Jun 10, 2010
  
  98c30a3f
09 Jun, 2010 1 commit
- Fixed bug in PME when atoms were far outside the periodic box (see bug 1144) · b880b5d9
  Peter Eastman authored Jun 09, 2010
  
  b880b5d9
04 Jun, 2010 1 commit
- Added Window's dll exports for methods used by Amoeba · 3f2acaf0
  Mark Friedrichs authored Jun 04, 2010
  
  3f2acaf0
02 Jun, 2010 1 commit
- Optimization to nonbonded forces: replaced divides by multiplies when applying... · 6b25abb3
  Peter Eastman authored Jun 02, 2010
```
Optimization to nonbonded forces: replaced divides by multiplies when applying periodic boundary conditions
```
  6b25abb3
21 May, 2010 3 commits
- Prevent custom forces from trying to use more shared memory than is available · 117436ed
  Peter Eastman authored May 21, 2010
  
  117436ed
- Fix to inadvertent checkin · 4130dac8
  Mark Friedrichs authored May 21, 2010
  
  4130dac8
- Update · 62cf5c93
  Mark Friedrichs authored May 21, 2010
  
  62cf5c93
15 May, 2010 1 commit
- Created CUDA implementation of MonteCarloBarostat · 607f2b6a
  Peter Eastman authored May 15, 2010
  
  607f2b6a
06 May, 2010 1 commit
- Previous mod was a mistake -- the factor 1/(4*pi*eps0) does not belong in the tau term · 6aa03ec8
  Mark Friedrichs authored May 06, 2010
  
  6aa03ec8
05 May, 2010 1 commit
- Include missing factor of 138.93548 (1/4*pi*epsilon0) in nonpolar energy expression · 5196c351
  Mark Friedrichs authored May 05, 2010
  
  5196c351
23 Apr, 2010 1 commit
- Fixed bug in Langevin integration when used with constraints · bd42d039
  Peter Eastman authored Apr 23, 2010
  
  bd42d039
22 Apr, 2010 2 commits
- Bug fix · 39fd6eb6
  Peter Eastman authored Apr 22, 2010
  
  39fd6eb6
- Converted Cuda platform to use improved Langevin integrator · 8725cede
  Peter Eastman authored Apr 22, 2010
  
  8725cede
16 Apr, 2010 1 commit
- min(), max(), and abs() can appear in expressions · a5e272e2
  Peter Eastman authored Apr 16, 2010
  
  a5e272e2
10 Apr, 2010 1 commit
- Optimizations to the CUDA implementation of CCMA · 6768d049
  Peter Eastman authored Apr 10, 2010
  
  6768d049
09 Apr, 2010 3 commits
- Fixed bug in CCMA convergence detection · 4de1df08
  Peter Eastman authored Apr 09, 2010
  
  4de1df08
- Eliminated a compilation warning · 2eaa120b
  Peter Eastman authored Apr 09, 2010
  
  2eaa120b
- Restructured CCMA code to work on Fermi boards · 1d0193eb
  Peter Eastman authored Apr 09, 2010
  
  1d0193eb
08 Apr, 2010 1 commit
- Fixed bug in writing forces to global memory (see bug 1080) · 5301b9cc
  Peter Eastman authored Apr 08, 2010
  
  5301b9cc
01 Apr, 2010 1 commit

All platforms now handle nonbonded exceptions in a consistent way (they ignore... · b97ff259

Peter Eastman authored Apr 01, 2010

All platforms now handle nonbonded exceptions in a consistent way (they ignore cutoffs and periodic boundary conditions).  Also started OpenCL implementation of CustomHbondForce.

b97ff259

31 Mar, 2010 1 commit
- Fix allocation of shared memory for shake kernels · ca63e6d8
  Mark Friedrichs authored Mar 31, 2010
  
  ca63e6d8
26 Mar, 2010 1 commit
- Optimization (consolidated two SHAKE related kernels into one) · 845050d4
  Peter Eastman authored Mar 26, 2010
  
  845050d4
25 Mar, 2010 2 commits
- Reduced number of force buffers for GBSA · 08f52358
  Peter Eastman authored Mar 25, 2010
  
  08f52358
- Optimization (clear the force and Born sum buffers in a single kernel) · f5ea8297
  Peter Eastman authored Mar 25, 2010
  
  f5ea8297