Commits · 6a0214135808ddc4c69208b70a237297dfd464cb · tsoc / openmm

07 Jun, 2019 1 commit
- Revised how exclusions are computed with PME · da28ce0e
  Peter Eastman authored Jun 07, 2019
  
  da28ce0e
29 May, 2018 1 commit
- Support multiple NonbondedForces in one System · 122c84d2
  peastman authored May 29, 2018
  
  122c84d2
08 Feb, 2017 1 commit
- Created OpenCL implementation of dispersion PME · 5ef1d4eb
  Peter Eastman authored Feb 08, 2017
  
  5ef1d4eb
27 Jun, 2016 1 commit
- Fixed energy error for Drude particle at same location as its parent atom · 9b9002c7
  Peter Eastman authored Jun 27, 2016
  
  9b9002c7
06 Jun, 2016 1 commit
- Fixed error with PME when particles are exactly on top of each other · 04165dc1
  peastman authored Jun 06, 2016
  
  04165dc1
09 Oct, 2014 1 commit
- Further optimizations to NonbondedForce · 3d1b2186
  peastman authored Oct 09, 2014
  
  3d1b2186
11 Sep, 2014 1 commit
- Switched to a slightly faster (and more accurate) approximation for erfc() · 4b5b08af
  peastman authored Sep 11, 2014
  
  4b5b08af
09 Jan, 2014 1 commit
- Fixed a bug that could potentially cause LJ energy to be nan · 5c983283
  peastman authored Jan 09, 2014
  
  5c983283
16 Aug, 2013 1 commit
- Fixed numeric problems using PME with Drude particles · 26c51a0c
  peastman authored Aug 16, 2013
  
  26c51a0c
15 Aug, 2013 1 commit
- Avoid nans when using PME with Drude particles · f4f5b568
  peastman authored Aug 15, 2013
  
  f4f5b568
08 May, 2013 1 commit
- Very minor code simplification · 039bb3fb
  Peter Eastman authored May 08, 2013
  
  039bb3fb
06 May, 2013 1 commit
- Implemented Lennard-Jones switching function for CUDA and OpenCL · 9385f81f
  Peter Eastman authored May 06, 2013
  
  9385f81f
28 Mar, 2013 1 commit
- In double precision mode, compute erfc() exactly instead of approximating it · 403b2595
  Peter Eastman authored Mar 28, 2013
  
  403b2595
22 Mar, 2013 1 commit
- Merged 5.1Optimizations branch back to trunk · 93c467b2
  Peter Eastman authored Mar 22, 2013
  
  93c467b2
17 Oct, 2012 1 commit
- Continuing to implement double precision in OpenCL · c8dac206
  Peter Eastman authored Oct 17, 2012
  
  c8dac206
28 Nov, 2011 1 commit
- Switched to a more accurate approximation for erfc() · 2586776f
  Peter Eastman authored Nov 28, 2011
  
  2586776f
09 Sep, 2011 1 commit
- Minor performance optimizations · d2a5b3bb
  Peter Eastman authored Sep 09, 2011
  
  d2a5b3bb
02 Sep, 2011 2 commits
- Additional minor optimizations to PME direct space computation · e85c741b
  Peter Eastman authored Sep 02, 2011
  
  e85c741b
- Using fast approximation for erfc instead of tabulated values · 0e5d3fb1
  Peter Eastman authored Sep 02, 2011
  
  0e5d3fb1
23 Jul, 2010 1 commit
- Optimization for ATI: replaced if's with predication · 98b09e6f
  Peter Eastman authored Jul 23, 2010
  
  98b09e6f
20 Jul, 2010 1 commit
- Use native_exp and native_log when they are sufficiently accurate · c87cee06
  Peter Eastman authored Jul 20, 2010
  
  c87cee06
28 Apr, 2010 2 commits
- Switched erfc table to use constant memory instead of texture cache · 3344bb7a
  Peter Eastman authored Apr 28, 2010
  
  3344bb7a
- Optimization to OpenCL platform: use tabulated values for erfc() · 40891bab
  Peter Eastman authored Apr 28, 2010
  
  40891bab
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

11 Dec, 2009 1 commit

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

03 Nov, 2009 1 commit
- A few optimizations. Also added a new test case. · 48d93893
  Peter Eastman authored Nov 03, 2009
  
  48d93893
24 Oct, 2009 1 commit
- Created OpenCL implementation of Ewald · aa96846e
  Peter Eastman authored Oct 24, 2009
  
  aa96846e
19 Oct, 2009 1 commit
- Optimized nonbonded kernels by inlining lots of constant quantities · d65992ea
  Peter Eastman authored Oct 19, 2009
  
  d65992ea
14 Oct, 2009 1 commit
- Finished OpenCL implementation of GBSA (not yet fully debugged) · 2a465d40
  Peter Eastman authored Oct 14, 2009
  
  2a465d40
06 Oct, 2009 1 commit
- Refactored nonbonded kernel to allow the same code to be used for other forces · 072fc120
  Peter Eastman authored Oct 06, 2009
  
  072fc120