Commits · e72a4e8c14c3a03fe95431c8fc7d6ee152c6c080 · tsoc / openmm

24 Jul, 2018 1 commit
- Minor optimizations to AMOEBA · 99aa1207
  Peter Eastman authored Jul 24, 2018
  
  99aa1207
29 Jun, 2018 1 commit
- Fixed RPMD error created by changes to computing and storing charges · 57476699
  Peter Eastman authored Jun 29, 2018
  
  57476699
14 Feb, 2018 1 commit
- Finished converting CudaArrays. · 372f1724
  Peter Eastman authored Feb 14, 2018
  
  372f1724
10 Feb, 2018 1 commit

Fixed an edge case bug for Gyrcuk Radii. If the radius (ri) of the atom being... · cf8eea87

Michael Schnieders authored Feb 10, 2018

Fixed an edge case bug for Gyrcuk Radii. If the radius (ri) of the atom being descreened is larger than sum of the separation distance (r) and scaled descreening radius (sk), then there is no descreening. This could happen for carbon atom (ri ~= 2) engulfing its bonded hydrogens (sk < 1).

cf8eea87

09 Feb, 2018 1 commit
- More conversion of OpenCLArrays · b33ee3b0
  peastman authored Feb 08, 2018
  
  b33ee3b0
03 Jul, 2017 1 commit
- CustomIntegrator avoids extra force computations when UpdateContextState doesn't change them · 717df453
  peastman authored Jul 03, 2017
  
  717df453
03 May, 2017 1 commit
- Added option for CPU PME to be deterministic · b5d4b517
  peastman authored May 03, 2017
  
  b5d4b517
07 Apr, 2017 1 commit
- Added error checking to setNonbondedMethod() · 150503f1
  Peter Eastman authored Apr 07, 2017
  
  150503f1
24 Mar, 2017 1 commit
- Use C++11 style loops · 083bc501
  peastman authored Mar 24, 2017
  
  083bc501
01 Mar, 2017 1 commit
- Fixed bugs in multipoles with ZOnly axis type · 14ea45bc
  Peter Eastman authored Feb 28, 2017
  
  14ea45bc
23 Feb, 2017 1 commit
- Fixed compilation error on Windows · 6813ca57
  peastman authored Feb 23, 2017
  
  6813ca57
15 Feb, 2017 1 commit
- Use lambdas for thread pool tasks · 859bfd6c
  peastman authored Feb 15, 2017
  
  859bfd6c
20 Jan, 2017 1 commit
- CUDA Extrapolated polaraization test now obeys precision argument, and handles... · 0699dea8
  Andy Simmonett authored Jan 20, 2017
```
CUDA Extrapolated polaraization test now obeys precision argument, and handles finite difference checks appropriately.
```
  0699dea8
19 Jan, 2017 2 commits
- Trivial changes to AMOEBA plugin. · 1a2cf81e
  Andy Simmonett authored Jan 19, 2017
```
o Variable renaming in multipole electrostatics code, to avoid confusion.
o CUDA test case only runs finite difference test for the double precision test.
```
  1a2cf81e
- Added initial CUDA LJPME code, and modified cpupme plugin to handle LJPME as a standalone method. · 7b66ba19
  Andy Simmonett authored Jan 19, 2017
  
  7b66ba19
13 Jan, 2017 1 commit
- Eliminated RealOpenMM type · a783b996
  peastman authored Jan 13, 2017
  
  a783b996
19 Dec, 2016 3 commits
- Optmized influence function and energy computations for PME and LJPME. · 10403982
  Andy Simmonett authored Aug 19, 2016
  
  10403982
- Initial fast reciprocal space LJPME implementation, with test. · 6ff7ca3f
  Andy Simmonett authored Aug 19, 2016
  
  6ff7ca3f
- Initial reference implementation of LJPME. · 6cc49dbe
  Andy Simmonett authored Aug 11, 2016
  
  6cc49dbe
22 Nov, 2016 1 commit
- Fixed bug with ZBisect axis type in AmoebaMultipoleForce · 308534a7
  Peter Eastman authored Nov 22, 2016
  
  308534a7
18 Nov, 2016 3 commits
- Optmized influence function and energy computations for PME and LJPME. · 79c0e604
  Andy Simmonett authored Aug 19, 2016
  
  79c0e604
- Initial fast reciprocal space LJPME implementation, with test. · a741138b
  Andy Simmonett authored Aug 19, 2016
  
  a741138b
- Initial reference implementation of LJPME. · a919ab44
  Andy Simmonett authored Aug 11, 2016
  
  a919ab44
28 Oct, 2016 1 commit
- Added error checking to axis particle indices · ba19d607
  peastman authored Oct 28, 2016
  
  ba19d607
24 Oct, 2016 1 commit
- Handle singular matrix in DIIS · ca4bbc18
  Peter Eastman authored Oct 24, 2016
  
  ca4bbc18
20 Oct, 2016 2 commits
- Support multipoles with polarization set to 0 · effb1f57
  Peter Eastman authored Oct 20, 2016
  
  effb1f57
- Fixed errors with multipoles set to ZOnly mode · f6d209af
  Peter Eastman authored Oct 20, 2016
  
  f6d209af
18 Oct, 2016 1 commit
- Added a missing fabs() · c0538e1f
  Peter Eastman authored Oct 18, 2016
  
  c0538e1f
17 Oct, 2016 1 commit
- Solve DIIS matrix on GPU · 805bba93
  Peter Eastman authored Oct 17, 2016
  
  805bba93
21 Sep, 2016 1 commit
- updateParametersInContext() causes stateChanged() to be called · 599a2cda
  peastman authored Sep 21, 2016
  
  599a2cda
07 Sep, 2016 2 commits
- Optimizations to AMOEBA PME · 47fe6d40
  Peter Eastman authored Sep 07, 2016
  
  47fe6d40
- Optimizations to DIIS · 319018ed
  Peter Eastman authored Sep 07, 2016
  
  319018ed
02 Sep, 2016 1 commit
- Minor code cleanup · 43c8e814
  peastman authored Sep 02, 2016
  
  43c8e814
01 Sep, 2016 1 commit
- Can build static AMOEBA libraries · ce97de59
  Peter Eastman authored Sep 01, 2016
  
  ce97de59
23 Aug, 2016 1 commit
- Fixed error building static version of CUDA compiler plugin · ec153cfd
  Peter Eastman authored Aug 23, 2016
  
  ec153cfd
05 Jul, 2016 1 commit
- Removed the monopole contribution from the total dipole function, modified the tests accordingly. · 92d86ead
  Saurabh Belsare authored Jul 05, 2016
  
  92d86ead
01 Jul, 2016 2 commits
- Had inadvertantly deleted more variables than were necessary, leading to errors. Fixed that. · feec33e6
  Saurabh Belsare authored Jul 01, 2016
  
  feec33e6
- Added tests for getLabFramePermanentDipoles and getTotalDipoles · 882de410
  Saurabh Belsare authored Jun 30, 2016
  
  882de410
30 Jun, 2016 2 commits
- Removed unnecessary functions and variables which were redundant/already commented out · 2af7f1b4
  Saurabh Belsare authored Jun 30, 2016
  
  2af7f1b4
- Made AMOEBA API more consistent · 6e79e69e
  peastman authored Jun 30, 2016
  
  6e79e69e