Commits · 2e8eef4208dc462bc02a44d9bae4a93a507240f5 · tsoc / openmm

16 Apr, 2019 1 commit
- ForceField supports HippoNonbondedForce · 78d42678
  Peter Eastman authored Apr 16, 2019
  
  78d42678
12 Apr, 2019 2 commits
- Added a separate scale factor for charge transfer · 682da7b2
  Peter Eastman authored Apr 12, 2019
  
  682da7b2
- Minor optimizations to HIPPO · b53c0f10
  Peter Eastman authored Apr 12, 2019
  
  b53c0f10
09 Apr, 2019 1 commit

Created HippoNonbondedForce (#2296) · 1eec1e15

peastman authored Apr 09, 2019

* Created API for HIPPO force field

* Beginning of reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Continuing reference implementation of HIPPO

* Completed reference of HIPPO with no cutoff

* Beginning cutoffs/PME for reference implementation of HIPPO

* Continuing PME for reference implementation of HIPPO

* Continuing PME for reference implementation of HIPPO

* Continuing PME for reference implementation of HIPPO

* Completed reference implementation of HIPPO

* Cleanup and optimization to HIPPO reference

* Further cleanup to HIPPO

* Combined direct space interactions into a single loop

* Compute direct space interactions in quasi-internal frame

* Beginning of CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Continuing CUDA implementation of HIPPO

* Finished CUDA implementation of HIPPO

* More features and test cases for HippoNonbondedForce

* Serialization and Python API for HippoNonbondedForce

* Fixed sign error in computing forces

1eec1e15

30 Nov, 2018 1 commit
- Completed CPU implementation of LJPME · 23c64e49
  peastman authored Nov 30, 2018
  
  23c64e49
07 Nov, 2018 1 commit
- Fixes to PPC support · 677b9f1a
  peastman authored Nov 07, 2018
  
  677b9f1a
15 Oct, 2018 1 commit
- Fixed error using DrudeForce with multiple GPUs · b494be1a
  peastman authored Oct 15, 2018
  
  b494be1a
16 Aug, 2018 2 commits
- Fixed overflow in a second place · 33a2cc3a
  Peter Eastman authored Aug 16, 2018
  
  33a2cc3a
- Fixed overflow when polarizability is 0 · e3df7376
  Peter Eastman authored Aug 16, 2018
  
  e3df7376
25 Jul, 2018 1 commit
- Replaced gmx_atomic with C++ atomic · 72bfef12
  peastman authored Jul 25, 2018
  
  72bfef12
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