Commits · bb3073d4f3722abeb4f215f358f5ae709c996ad0 · tsoc / openmm

23 Jul, 2025 1 commit

Virtual site for symmetric molecules (#4185) · bb3073d4

Peter Eastman authored Jul 23, 2025

* Reference implementation of SymmetrySite

* Common implementation of SymmetrySite

* Removed duplicated code

* Serialization for SymmetrySite

* Fixed compilation error building C wrapper

* Added SymmetrySite to user guide

* Bug fix

* Added P21 test case

bb3073d4

02 Nov, 2023 1 commit
- Fixed some incorrect comments (#4294) · 31abb2f7
  Peter Eastman authored Nov 02, 2023
```
* Fixed some incorrect comments

* Fixed some incorrect comments

* Fixed typo
```
  31abb2f7
30 Jun, 2022 1 commit

Use PocketFFT (#3667) · 1dac981a

Peter Eastman authored Jun 30, 2022

* Use PocketFFT instead of FFTW

* Minor cleanup

* Use PocketFFT instead of fftpack for reference platform

* Remove FFTW as a dependency

* Converted a test case to use PocketFFT

* Fixed an incorrect comment

1dac981a

23 Dec, 2020 1 commit
- Fixed potential out of range index (#2960) · 84132b19
  peastman authored Dec 23, 2020
  
  84132b19
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

13 Jan, 2017 1 commit
- Eliminated RealOpenMM type · a783b996
  peastman authored Jan 13, 2017
  
  a783b996
19 Dec, 2016 1 commit
- Initial reference implementation of LJPME. · 6cc49dbe
  Andy Simmonett authored Aug 11, 2016
  
  6cc49dbe
18 Nov, 2016 1 commit
- Initial reference implementation of LJPME. · a919ab44
  Andy Simmonett authored Aug 11, 2016
  
  a919ab44
20 Feb, 2015 2 commits
- Cleaned up lots of formatting to be more consistent with the rest of OpenMM · 7fb10336
  peastman authored Feb 20, 2015
  
  7fb10336
- Moved reference platform classes into OpenMM namespace · 9111cca0
  peastman authored Feb 20, 2015
  
  9111cca0
14 Jan, 2015 1 commit
- Removed some unneeded code · 3b2579a5
  Peter Eastman authored Jan 14, 2015
  
  3b2579a5
19 Dec, 2014 1 commit
- CPU PME works with triclinic boxes · f6aae604
  peastman authored Dec 18, 2014
  
  f6aae604
09 Dec, 2014 1 commit
- Implemented PME for triclinic boxes in reference platform · 9c6011f8
  peastman authored Dec 09, 2014
  
  9c6011f8
30 Oct, 2013 1 commit
- Minor optimizations to CPU platform: avoid applying periodic boundary conditions unnecessarily · 62c64e3c
  peastman authored Oct 30, 2013
  
  62c64e3c
11 Oct, 2013 1 commit
- PME works correctly in CPU platform · e22b8f53
  peastman authored Oct 11, 2013
  
  e22b8f53
10 Oct, 2013 1 commit
- Began creating optimized implementation of direct space nonbonded calculation · 9bc194b9
  peastman authored Oct 10, 2013
  
  9bc194b9
03 Jan, 2011 1 commit
- First stage of a refactoring to clean up the reference platform · 0843c5f3
  Peter Eastman authored Jan 03, 2011
  
  0843c5f3
09 Jun, 2010 1 commit
- Fixed bug in PME when atoms were far outside the periodic box (see bug 1144) · b880b5d9
  Peter Eastman authored Jun 09, 2010
  
  b880b5d9
11 Dec, 2009 1 commit
- Fixed compilation warnings on Windows · 2f921936
  Peter Eastman authored Dec 11, 2009
  
  2f921936
19 Nov, 2009 2 commits
- Fixed compiler warnings · 6186c067
  Peter Eastman authored Nov 19, 2009
  
  6186c067
- Fixed compilation warnings under Windows · fa818ff9
  Peter Eastman authored Nov 19, 2009
  
  fa818ff9
18 Nov, 2009 1 commit
- Reference platform no longer premultiplies charges by sqrt(1/4*pi*eps0). · cf7d9866
  Peter Eastman authored Nov 18, 2009
  
  cf7d9866
10 Sep, 2009 1 commit
- Revised method for selecting the PME mesh spacing · d5bbd1fc
  Peter Eastman authored Sep 10, 2009
  
  d5bbd1fc
17 Jul, 2009 1 commit
- Combined the Ewald and PME routines into a single one and added calculation of vdW interactions. · 68e02e80
  Rossen Apostolov authored Jul 17, 2009
  
  68e02e80
07 Jul, 2009 1 commit
- Implemented the PME method in the reference platform. · c66dd5a3
  Rossen Apostolov authored Jul 07, 2009
  
  c66dd5a3