Commits · 258fd0f13554afc9b095e73b6ae8633a16b7c36d · tsoc / openmm

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
21 Jun, 2010 2 commits
- Fixed bug where MonteCarloBarostat would leave molecules seeming to be outside... · 7bf52862
  Peter Eastman authored Jun 21, 2010
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Fixed bug where MonteCarloBarostat would leave molecules seeming to be outside the first periodic box
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  7bf52862
- Bug fix · 870fff2a
  Peter Eastman authored Jun 21, 2010
  
  870fff2a
18 Jun, 2010 1 commit
- Implemented long range dispersion correction · 5228a07e
  Peter Eastman authored Jun 18, 2010
  
  5228a07e
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
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Optimization to nonbonded forces: replaced divides by multiplies when applying periodic boundary conditions
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  6b25abb3
21 May, 2010 5 commits
- Prevent custom forces from trying to use more shared memory than is available · 117436ed
  Peter Eastman authored May 21, 2010
  
  117436ed
- Added a missing initializer to CudaApplyMonteCarloBarostatKernel · 2d681361
  Peter Eastman authored May 21, 2010
  
  2d681361
- Fix to inadvertent checkin · e1a1a3a9
  Mark Friedrichs authored May 21, 2010
  
  e1a1a3a9
- Fix to inadvertent checkin · 4130dac8
  Mark Friedrichs authored May 21, 2010
  
  4130dac8
- Update · 62cf5c93
  Mark Friedrichs authored May 21, 2010
  
  62cf5c93
17 May, 2010 1 commit
- Restructured API for periodic box size so it is now queried from State rather than Context · 87542608
  Peter Eastman authored May 17, 2010
  
  87542608
15 May, 2010 1 commit
- Created CUDA implementation of MonteCarloBarostat · 607f2b6a
  Peter Eastman authored May 15, 2010
  
  607f2b6a
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
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 2 commits
- Throw an exception if the user includes a GBSAOBCForce but no NonbondedForce (bug 1083) · b9075abe
  Peter Eastman authored Mar 26, 2010
  
  b9075abe
- Optimization (consolidated two SHAKE related kernels into one) · 845050d4
  Peter Eastman authored Mar 26, 2010
  
  845050d4
25 Mar, 2010 3 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
- Optimization (reduce bank conflicts) · 2cb112f0
  Peter Eastman authored Mar 25, 2010
  
  2cb112f0
24 Mar, 2010 1 commit
- Comment back in ccma loop · 6c47fdcc
  Mark Friedrichs authored Mar 24, 2010
  
  6c47fdcc
22 Mar, 2010 4 commits
- Makes Fermi more less work... · 2b581bfd
  Scott Le Grand authored Mar 22, 2010
  
  2b581bfd
- No commit message · 2f1c9531
  Scott Le Grand authored Mar 22, 2010
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  2f1c9531
- No commit message · c85128ac
  Scott Le Grand authored Mar 22, 2010
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  c85128ac
- No commit message · 734d5d67
  Scott Le Grand authored Mar 22, 2010
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  734d5d67