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

16 Jul, 2025 1 commit
- Track initialization with explicit flag · fa0fb1dd
  Evan Pretti authored Jul 16, 2025
  
  fa0fb1dd
27 Apr, 2018 1 commit
- Reference implementation of vector functions for CustomIntegrator · ad285083
  peastman authored Apr 27, 2018
  
  ad285083
13 Jan, 2017 1 commit
- Eliminated RealOpenMM type · a783b996
  peastman authored Jan 13, 2017
  
  a783b996
11 Aug, 2016 1 commit
- Optimization to CustomNonbondedForce and CustomIntegrator on CPU · bf0b43c5
  peastman authored Aug 11, 2016
  
  bf0b43c5
25 Jul, 2016 1 commit
- Reference implementation of parameter derivatives for CustomIntegrator · 2a52e208
  peastman authored Jul 25, 2016
  
  2a52e208
25 Apr, 2016 1 commit
- Optimized CPU implementation of CustomIntegrator · bf32de7a
  peastman authored Apr 25, 2016
  
  bf32de7a
13 Jul, 2015 1 commit
- Reference implementation of flow control in CustomIntegrator · 44b96f0c
  peastman authored Jul 13, 2015
  
  44b96f0c
20 Feb, 2015 1 commit
- Moved reference platform classes into OpenMM namespace · 9111cca0
  peastman authored Feb 20, 2015
  
  9111cca0
06 Dec, 2013 1 commit
- Major simplification to constraint handling in reference platform · 4d25f4e7
  peastman authored Dec 06, 2013
  
  4d25f4e7
08 Jul, 2013 1 commit

Platform specific header files get installed. This allows plugins to be built... · 300758a5

peastman authored Jul 08, 2013

Platform specific header files get installed.  This allows plugins to be built with just an OpenMM installation, not a full source tree.

300758a5

25 Oct, 2012 1 commit
- Kinetic energy is computed by the Integrator so it can adjust for leapfrog displacements · 925b00ec
  Peter Eastman authored Oct 25, 2012
  
  925b00ec
07 May, 2012 1 commit
- CustomIntegrator can depend on the energy of a force group · b69f0c15
  Peter Eastman authored May 07, 2012
  
  b69f0c15
21 Feb, 2012 1 commit
- Fixed error in applying constraints · a73e6132
  Peter Eastman authored Feb 21, 2012
  
  a73e6132
14 Feb, 2012 1 commit
- Created architecture for multiple time step integrators and completed reference implementation · 8ecf9e35
  Peter Eastman authored Feb 14, 2012
  
  8ecf9e35
26 Jan, 2012 1 commit
- More fixes to compilation errors · 274be989
  Peter Eastman authored Jan 26, 2012
  
  274be989
15 Dec, 2011 1 commit
- Created CustomIntegrator, including reference implementation · dfba24ea
  Peter Eastman authored Dec 15, 2011
  
  dfba24ea
17 Mar, 2011 1 commit
- Further cleanup to reference platform - mostly deleting lots of unnecessary "default return" values · 8086b201
  Peter Eastman authored Mar 17, 2011
  
  8086b201
03 Jan, 2011 1 commit
- First stage of a refactoring to clean up the reference platform · 0843c5f3
  Peter Eastman authored Jan 03, 2011
  
  0843c5f3
21 Jul, 2010 1 commit
- Deleted lots of obsolete debugging code from the reference platform · b5858a8e
  Peter Eastman authored Jul 21, 2010
  
  b5858a8e
29 Apr, 2008 1 commit
- Created reference implementation of BrownianIntegrator · 5c4be2f0
  Peter Eastman authored Apr 29, 2008
  
  5c4be2f0
18 Apr, 2008 1 commit
- Began implementing ReferencePlatform · e561a678
  Peter Eastman authored Apr 18, 2008
  
  e561a678
17 Apr, 2008 1 commit
- Moving the reference code into the platforms folder · 76e2849c
  Peter Eastman authored Apr 17, 2008
  
  76e2849c