Commits · 9cd6c947e052b945d96391ab14803f2c79e4502a · tsoc / openmm

20 Aug, 2019 2 commits
- Completed adding softcore Vdw support to the AMOEBA Cuda platform, but further testing is needed · 9cd6c947
  Michael Schnieders authored Aug 20, 2019
  
  9cd6c947
- Rough draft AmoebaVdwForce Cuda code; next steps are to add CUDA kernal... · eda747cf
  Michael Schnieders authored Aug 20, 2019
```
Rough draft AmoebaVdwForce Cuda code; next steps are to add CUDA kernal compilation support for USE_SOFTCORE, VDW_LAMBDA, VDW_SOFTCORE_POWER, VDW_SOFTCORE_ALPHA, and per particle isAlchemicalI / isAlchemicalJ flags
```
  eda747cf
19 Aug, 2019 1 commit
- AMOEBA vdW softcore is propogated through the Reference platform; pending some... · 36ad9ee7
  Michael Schnieders authored Aug 19, 2019
```
AMOEBA vdW softcore is propogated through the Reference platform; pending some feedback adding it to the CUDA code can begin
```
  36ad9ee7
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

16 Aug, 2018 1 commit
- Fixed overflow when polarizability is 0 · e3df7376
  Peter Eastman authored Aug 16, 2018
  
  e3df7376
24 Jul, 2018 1 commit
- Minor optimizations to AMOEBA · 99aa1207
  Peter Eastman authored Jul 24, 2018
  
  99aa1207
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

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
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
22 Nov, 2016 1 commit
- Fixed bug with ZBisect axis type in AmoebaMultipoleForce · 308534a7
  Peter Eastman authored Nov 22, 2016
  
  308534a7
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
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
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
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
25 May, 2016 1 commit
- Improved method for resizing neighbor list · 6cc2edd1
  Peter Eastman authored May 25, 2016
  
  6cc2edd1
20 Apr, 2016 1 commit
- CUDA implementation of periodic boundary conditions for AMOEBA bonded forces · 713cc0f9
  Peter Eastman authored Apr 20, 2016
  
  713cc0f9
13 Apr, 2016 1 commit
- Define APPLY_PERIODIC to 0 just to be absolutely safe · b458028f
  Peter Eastman authored Apr 13, 2016
  
  b458028f
04 Feb, 2016 2 commits
- Fixed bug in getTotalDipoles in AmoebaCudaKernels.cpp 2 · 16166939
  Saurabh Belsare authored Feb 04, 2016
  
  16166939
- Fixed bug in getTotalDipoles in AmoebaCudaKernels.cpp · 67385273
  Saurabh Belsare authored Feb 04, 2016
  
  67385273
03 Feb, 2016 1 commit
- Added calculateTotalDipoles function · 3e9dc091
  Saurabh Belsare authored Feb 04, 2016
  
  3e9dc091
30 Jan, 2016 1 commit
- Setting up the getLabFrameDipoleMoments in cuda · 01a6ddd4
  Saurabh Belsare authored Jan 30, 2016
  
  01a6ddd4
25 Jan, 2016 3 commits
- Modified dummy cuda getLabFramePermanentDipoles from getSystemMultipoles to... · 969e0e94
  Saurabh Belsare authored Jan 25, 2016
```
Modified dummy cuda getLabFramePermanentDipoles from getSystemMultipoles to getInducedDipoles Implementation
```
  969e0e94
- Added LabFramePermanentDipole function to the cuda kernels files, but it... · 6426a478
  Saurabh Belsare authored Jan 25, 2016
```
Added LabFramePermanentDipole function to the cuda kernels files, but it currently works as getSystemMultipoleMoments
```
  6426a478
- Added LabFramePermanentDipole function to the cuda kernels files, but it... · 43d4cd97
  Saurabh Belsare authored Jan 25, 2016
```
Added LabFramePermanentDipole function to the cuda kernels files, but it currently works as getSystemMultipoleMoments
```
  43d4cd97
14 Jan, 2016 1 commit
- CUDA implementation of GK with extrapolated polarization · e47f3ae1
  Peter Eastman authored Jan 13, 2016
  
  e47f3ae1
13 Jan, 2016 1 commit
- Finished CUDA implementation of PME with extrapolated polarization · 3bb595ce
  Peter Eastman authored Jan 13, 2016
  
  3bb595ce
12 Jan, 2016 1 commit
- Continuing CUDA implementation of extrapolated polarization · 6ab144ba
  Peter Eastman authored Jan 12, 2016
  
  6ab144ba