Commits · ae4920a8391939287ae81f4ed2a94673944b7519 · tsoc / openmm

16 Apr, 2019 1 commit
- ForceField supports HippoNonbondedForce · 78d42678
  Peter Eastman authored Apr 16, 2019
  
  78d42678
12 Apr, 2019 1 commit
- Added a separate scale factor for charge transfer · 682da7b2
  Peter Eastman authored Apr 12, 2019
  
  682da7b2
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 Mar, 2017 1 commit
- Use C++11 style loops · 083bc501
  peastman authored Mar 24, 2017
  
  083bc501
30 Jun, 2016 1 commit
- Made AMOEBA API more consistent · 6e79e69e
  peastman authored Jun 30, 2016
  
  6e79e69e
21 Apr, 2016 1 commit
- Serialization of periodic boundary conditions for AMOEBA bonded forces · c54126a0
  Peter Eastman authored Apr 21, 2016
  
  c54126a0
14 Jan, 2016 1 commit
- Record force group for AMOEBA forces · 7ccd10ca
  Peter Eastman authored Jan 14, 2016
  
  7ccd10ca
16 Dec, 2015 1 commit
- Lots of cleanup to extrapolated polarization · cd03350c
  Peter Eastman authored Dec 15, 2015
  
  cd03350c
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
12 Aug, 2015 1 commit
- Show fewer warnings on Visual Studio · 7509c2bf
  Peter Eastman authored Aug 12, 2015
  
  7509c2bf
07 Jul, 2015 1 commit
- Fixed a change to AmoebaStretchBendForceProxy that broke compatibility with old files · d9cfd736
  peastman authored Jul 07, 2015
  
  d9cfd736
23 Feb, 2015 2 commits
- Cleaned up formatting in AMOEBA code · d95b90b9
  peastman authored Feb 23, 2015
  
  d95b90b9
- Deleted more debugging code · a568bb12
  peastman authored Feb 23, 2015
  
  a568bb12
08 Feb, 2015 2 commits
- Oops, forgot to update the serialization test for the removal of the default · 033eed5c
  Jason Swails authored Feb 07, 2015
```
argument.
```
  033eed5c
- 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
08 Jan, 2014 1 commit
- Fixed lots of compilation errors on Windows · 72e81e04
  Peter Eastman authored Jan 08, 2014
  
  72e81e04
13 Dec, 2013 1 commit
- Fixed compilation errors in debug mode · 1049add2
  peastman authored Dec 13, 2013
  
  1049add2
05 Dec, 2013 1 commit
- More fixes for problems on OS X 10.9 · 2cd817b4
  peastman authored Dec 04, 2013
  
  2cd817b4
26 Nov, 2013 1 commit
- Include serialization classes directly in main library · 537912e4
  peastman authored Nov 26, 2013
  
  537912e4
26 Mar, 2013 1 commit
- Fixed compilation error on Windows · df265df8
  Peter Eastman authored Mar 26, 2013
  
  df265df8
22 Mar, 2013 2 commits
- Fixed test cases for serializing AMOEBA forces · c4e26638
  Peter Eastman authored Mar 22, 2013
  
  c4e26638
- Replaced lots of tabs with spaces · b723e4af
  Peter Eastman authored Mar 22, 2013
  
  b723e4af
21 Dec, 2012 1 commit
- Renamed a misnamed method in AmoebaMultipoleForce · 9b6e8314
  Peter Eastman authored Dec 21, 2012
  
  9b6e8314
13 Dec, 2012 1 commit
- Serialization proxies were storing unnecessary information · f0151245
  Peter Eastman authored Dec 13, 2012
  
  f0151245
12 Dec, 2012 1 commit
- Fixed compilation errors on Windows · b256555e
  Peter Eastman authored Dec 12, 2012
  
  b256555e
07 Dec, 2012 1 commit
- Removed unnecessary calls to load plugins that produced errors · dde7b14b
  Peter Eastman authored Dec 07, 2012
  
  dde7b14b
28 Nov, 2012 1 commit
- Renamed XML attributes to be consistent with other forces · a0977e05
  Peter Eastman authored Nov 28, 2012
  
  a0977e05
17 Nov, 2012 1 commit
- AMOEBA serialization test cases were failing because they didn't load the plugin · bab97655
  Peter Eastman authored Nov 17, 2012
  
  bab97655
04 Oct, 2012 1 commit
- Bug fix · c34bd3b2
  Peter Eastman authored Oct 04, 2012
  
  c34bd3b2
28 Sep, 2012 1 commit
- 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
27 Sep, 2012 1 commit
- Major cleanup of the AMOEBA API · 1db349e5
  Peter Eastman authored Sep 27, 2012
  
  1db349e5
31 Jan, 2012 1 commit
- Added index bounds checking to lots of methods · a566a074
  Peter Eastman authored Jan 31, 2012
  
  a566a074
23 Nov, 2011 1 commit
- Edits to remove some VC9 warnings · 36762962
  Mark Friedrichs authored Nov 23, 2011
  
  36762962
05 Nov, 2011 1 commit
- Removed unused accessor calls · b54f589b
  Mark Friedrichs authored Nov 05, 2011
  
  b54f589b
08 Apr, 2011 1 commit
- Mods associated w/ polarization type parameter · 1beac75d
  Mark Friedrichs authored Apr 08, 2011
  
  1beac75d
28 Feb, 2011 1 commit
- Remove fopen() references · 626a504d
  Mark Friedrichs authored Feb 28, 2011
  
  626a504d
26 Feb, 2011 1 commit
- Python API wrappers are now part of OpenMM · 65b9d0b6
  Peter Eastman authored Feb 26, 2011
  
  65b9d0b6
02 Feb, 2011 1 commit
- Modified OpenMMSerialization lib names for different OSs · a3b1009a
  Mark Friedrichs authored Feb 02, 2011
  
  a3b1009a
19 Jan, 2011 1 commit
- Fix for Linux debug build · dfe1f798
  Mark Friedrichs authored Jan 19, 2011
  
  dfe1f798
18 Jan, 2011 1 commit
- Remove install of SerializationNode.h SerializationProxy.h XmlSerializer.h · ff5f5d5a
  Mark Friedrichs authored Jan 18, 2011
```
Moved installation of lib file to plugin directory 
```
  ff5f5d5a