Commits · b53c0f105dac6e177b9ae368452d4176c28842aa · tsoc / openmm

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

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
17 Oct, 2016 1 commit
- Solve DIIS matrix on GPU · 805bba93
  Peter Eastman authored Oct 17, 2016
  
  805bba93
07 Sep, 2016 1 commit
- Optimizations to AMOEBA PME · 47fe6d40
  Peter Eastman authored Sep 07, 2016
  
  47fe6d40
03 Feb, 2016 1 commit
- Added calculateTotalDipoles function · 3e9dc091
  Saurabh Belsare authored Feb 04, 2016
  
  3e9dc091
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
07 Jan, 2016 1 commit
- Continuing CUDA implementation of extrapolated polarization · c2ea6c28
  Peter Eastman authored Jan 07, 2016
  
  c2ea6c28
05 Jan, 2016 1 commit
- Began CUDA implementation of extrapolated polarization · a4e2d9a6
  Peter Eastman authored Jan 05, 2016
  
  a4e2d9a6
03 Sep, 2015 1 commit
- Added AmoebaMultipoleForce::getPMEParametersInContext() · b20fe9a6
  peastman authored Sep 03, 2015
  
  b20fe9a6
27 Aug, 2015 1 commit
- Python 2/3 compatibility in single code base, plus python 3 testing on travis. · b7088b74
  peastman authored Aug 10, 2015
  
  b7088b74
17 Aug, 2015 1 commit
- Began CUDA implementation of spherical harmonics for multipoles · fa21870f
  peastman authored Aug 17, 2015
  
  fa21870f
06 Jul, 2015 1 commit
- NVRTC sadface · 7f133cdb
  Robert McGibbon authored Jul 06, 2015
  
  7f133cdb
23 Feb, 2015 1 commit
- Cleaned up formatting in AMOEBA code · d95b90b9
  peastman authored Feb 23, 2015
  
  d95b90b9
08 Feb, 2015 1 commit

First stab at adjusting AmoebaStretchBendForce to take 2 force constants instead · 94ca75c6

Jason Swails authored Feb 07, 2015

of just 1. Backwards compatibility is provided by making the 2nd force constant
default to -1, which is reinterpreted as "copy the first force constant".

Updates both the reference and CUDA kernels.

94ca75c6

05 Feb, 2015 1 commit
- Continuing CUDA implementation of triclinic boxes for AmoebaMultipoleForce · 3b91c945
  Peter Eastman authored Feb 05, 2015
  
  3b91c945
04 Feb, 2015 1 commit
- Began CUDA implementation of triclinic boxes for AmoebaMultipoleForce · c83f2a12
  Peter Eastman authored Feb 04, 2015
  
  c83f2a12
24 Jul, 2014 1 commit
- Very minor optimization to DIIS · b5572898
  peastman authored Jul 24, 2014
  
  b5572898
18 Jul, 2014 1 commit
- Initial CUDA implementation of DIIS · a346a6db
  peastman authored Jul 18, 2014
  
  a346a6db
17 Oct, 2013 1 commit
- Added AmoebaMultipoleForce::getInducedDipoles() · 2ff9f475
  peastman authored Oct 17, 2013
  
  2ff9f475
09 Jul, 2013 1 commit
- Created optimized version of AmoebaMultipoleForce kernels when all quadrupoles are 0 · 6ddabda8
  peastman authored Jul 09, 2013
  
  6ddabda8
06 May, 2013 1 commit
- When querying multipole moments, avoid recalculating the multipoles if they are already valid · c2d05069
  Peter Eastman authored May 06, 2013
  
  c2d05069
15 Apr, 2013 1 commit
- Context constructor now uses const System&, guaranteeing that System won't be modified. · 0307a0db
  Yutong Zhao authored Apr 15, 2013
  
  0307a0db
22 Mar, 2013 1 commit
- Merged 5.1Optimizations branch back to trunk · 93c467b2
  Peter Eastman authored Mar 22, 2013
  
  93c467b2
12 Jan, 2013 2 commits
- Revert to revision 3571. · 0c96184b
  Lee-Ping Wang authored Jan 12, 2013
  
  0c96184b
- Modified the AmoebaMultipoleForce.getSystemMultipoleMoments method with two... · f028c07d
  Lee-Ping Wang authored Jan 12, 2013
```
Modified the AmoebaMultipoleForce.getSystemMultipoleMoments method with two extra arguments; toggle whether to evaluate energy/force and select maximum multipole order.
```
  f028c07d
21 Nov, 2012 1 commit
- Added updateParametersInContext() methods to most AMOEBA forces. · f2e0735f
  Peter Eastman authored Nov 21, 2012
  
  f2e0735f
16 Nov, 2012 1 commit
- Restrict the number of threads in GK kernels based on available shared memory · b8cba79f
  Peter Eastman authored Nov 16, 2012
  
  b8cba79f
20 Oct, 2012 1 commit
- Limit thread block size to avoid exceeding available shared memory · 6d82a920
  Peter Eastman authored Oct 20, 2012
  
  6d82a920
02 Oct, 2012 1 commit
- Began implementing new mixed precision model that does integration in double... · 9ad85ebd
  Peter Eastman authored Oct 02, 2012
```
Began implementing new mixed precision model that does integration in double precision and force evaluation in single precision
```
  9ad85ebd
28 Sep, 2012 2 commits
- Removed the word "harmonic" from lots of places it didn't belong, including class and method names · c6ebf6e2
  Peter Eastman authored Sep 28, 2012
  
  c6ebf6e2
- Renamed cuda2 platform to cuda · 58b094ce
  Peter Eastman authored Sep 28, 2012
  
  58b094ce
27 Sep, 2012 1 commit
- Major cleanup of the AMOEBA API · 1db349e5
  Peter Eastman authored Sep 27, 2012
  
  1db349e5
20 Sep, 2012 2 commits
- Implemented surface area term for GK · 04fe2449
  Peter Eastman authored Sep 20, 2012
  
  04fe2449
- Fixed bugs in GK force · f267c51a
  Peter Eastman authored Sep 20, 2012
  
  f267c51a
19 Sep, 2012 1 commit
- Continuing to convert AmoebaGeneralizedKirkwoodForce to new CUDA platform · c2461875
  Peter Eastman authored Sep 19, 2012
  
  c2461875
13 Sep, 2012 1 commit
- Began converting AmoebaGeneralizedKirkwoodForce to new CUDA platform · 222378c6
  Peter Eastman authored Sep 13, 2012
  
  222378c6