Commits · 2fbed592588e968fc244f6a60718db1e7fed2bec · tsoc / openmm

12 Nov, 2025 1 commit

Peter Eastman authored Nov 12, 2025

* Initial implementation of PythonForce

* Continuing implementation of PythonForce

* Tests for PythonForce

* Fix memory leaks

* Documentation for PythonForce

* Fixed incorrect return type

* Fix compilation error on Python older than 3.12

* Handle all dtypes

* Optimizations to PythonForce

* Optimized getPositions()

* Test all platforms

* Fix test failures

2fbed592

23 Sep, 2025 1 commit

Update file headers (#5074) · 05472c9a

Evan Pretti authored Sep 23, 2025

* Replace SimTK-containing file headers

* Update file headers for new Tinker reader files added

05472c9a

06 Apr, 2024 1 commit
- reinitialize() remembers whether positions have been set (#4501) · 6ba168cd
  Peter Eastman authored Apr 05, 2024
  
  6ba168cd
16 Sep, 2021 1 commit
- Allow querying current step count (#3248) · 22da37a4
  Peter Eastman authored Sep 16, 2021
```
* Allow querying current step count

* Fixed error building Python wrapper
```
  22da37a4
28 Jul, 2020 1 commit
- States can save integrator parameters · 694c3930
  peastman authored Jul 28, 2020
  
  694c3930
12 Mar, 2020 1 commit
- setVelocitiesToTemperature() applies offset for leapfrog integrators · b815ce03
  peastman authored Mar 12, 2020
  
  b815ce03
27 Feb, 2020 1 commit
- Delegate temperature initialization to integrators · 6eb9c4f3
  Andy Simmonett authored Jan 09, 2020
  
  6eb9c4f3
25 Oct, 2019 1 commit
- Avoid unnecessary force evaluation when computing kinetic energy · 88209091
  Peter Eastman authored Oct 25, 2019
  
  88209091
11 Sep, 2017 1 commit
- Context.reinitialize() can optionally preserve state information · e1db7ee4
  peastman authored Sep 11, 2017
  
  e1db7ee4
15 Jun, 2017 1 commit
- Completed OpenCL implementation of CustomCVForce · aee84c82
  peastman authored Jun 15, 2017
  
  aee84c82
14 Jun, 2017 1 commit
- Began creating OpenCL implementation of CustomCVForce · 48378da7
  peastman authored Jun 14, 2017
  
  48378da7
06 Mar, 2017 1 commit
- Use C++11 style loops · d314e695
  peastman authored Mar 06, 2017
  
  d314e695
06 Jul, 2016 1 commit
- Beginnings of support for derivatives with respect to parameters · cd566c63
  peastman authored Jul 06, 2016
  
  cd566c63
23 Nov, 2015 1 commit
- Fixed bug in getState() when enforcing periodic boundary conditions · 6463111f
  peastman authored Nov 23, 2015
  
  6463111f
03 Nov, 2015 1 commit
- Added Context::getParameters() · cf9795e8
  Peter Eastman authored Nov 02, 2015
  
  cf9795e8
01 Nov, 2015 1 commit
- getState enforcePeriodicBox with triclinic unit cells · 1a513a66
  Robert McGibbon authored Nov 01, 2015
  
  1a513a66
03 Sep, 2015 1 commit
- Added NonbondedForce::getPMEParametersInContext() · 4c6d48ba
  peastman authored Sep 03, 2015
  
  4c6d48ba
24 Feb, 2015 1 commit
- Fixed problems running in PNaCl · aa7bd1cf
  peastman authored Feb 24, 2015
  
  aa7bd1cf
03 Apr, 2014 1 commit
- Exposed getMolecules() in the public API · abd4ebdc
  peastman authored Apr 03, 2014
  
  abd4ebdc
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

01 Jun, 2013 1 commit
- Replaced some tabs with spaces · 8d956093
  Lee-Ping authored Jun 01, 2013
  
  8d956093
03 May, 2013 1 commit
- Began implementing long range correction for CustomNonbondedForce · 299b07a0
  Peter Eastman authored May 03, 2013
  
  299b07a0
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
28 Mar, 2013 1 commit
- Added Context::setState() · 4d75af9f
  Peter Eastman authored Mar 28, 2013
  
  4d75af9f
23 Jan, 2013 1 commit
- Created StateBuilder as a mechanism for creating new State objects · 68b065e5
  Peter Eastman authored Jan 23, 2013
  
  68b065e5
16 Nov, 2012 1 commit
- Fixed error that required Context and Integrator to be deleted in a particular order · c775bd19
  Peter Eastman authored Nov 16, 2012
  
  c775bd19
30 Oct, 2012 1 commit
- Added Context::applyVelocityConstraints() and Context::setVelocitiesToTemperature() · 8cc22e17
  Peter Eastman authored Oct 30, 2012
  
  8cc22e17
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
31 May, 2012 1 commit
- Implemented updateParametersInContext() for NonbondedForce · 59b0c5fa
  Peter Eastman authored May 31, 2012
  
  59b0c5fa
11 May, 2012 1 commit
- Implemented checkpointing · 188bf2ef
  Peter Eastman authored May 11, 2012
  
  188bf2ef
18 Feb, 2012 1 commit
- getState() can specify which force groups to use · 1595bb7b
  Peter Eastman authored Feb 18, 2012
  
  1595bb7b
31 Jan, 2012 1 commit
- LocalEnergyMinimizer works with virtual sites · f30ddfa4
  Peter Eastman authored Jan 31, 2012
  
  f30ddfa4
17 Jun, 2011 1 commit
- Added flag to Context::getState() to enforce periodic boundary conditions · fdf9b4ae
  Peter Eastman authored Jun 17, 2011
  
  fdf9b4ae
03 Jun, 2011 1 commit
- Created default constructor for State · 35a4b156
  Peter Eastman authored Jun 03, 2011
  
  35a4b156
12 Aug, 2010 1 commit

Refactored ForceImpl, lots of KernelImpl subclasses, and other related classes... · a711ce2a

Peter Eastman authored Aug 12, 2010

Refactored ForceImpl, lots of KernelImpl subclasses, and other related classes to avoid redundant calculations when requesting a State with both forces and energies

a711ce2a

13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c
17 May, 2010 1 commit
- Restructured API for periodic box size so it is now queried from State rather than Context · 87542608
  Peter Eastman authored May 17, 2010
  
  87542608
12 May, 2010 1 commit
- Created MonteCarloBarostat, including reference implementation · 1b99afd7
  Peter Eastman authored May 12, 2010
  
  1b99afd7
07 May, 2010 1 commit
- Periodic box dimensions can be changed in the middle of a simulation · bcc6216d
  Peter Eastman authored May 07, 2010
  
  bcc6216d
25 Nov, 2009 1 commit

Added a version of Platform::getPlatform() that looks up platforms by name. ... · cfcebe26

Peter Eastman authored Nov 25, 2009

Added a version of Platform::getPlatform() that looks up platforms by name.  Added a Context constructor that allows platform-specific properties to be specified.

cfcebe26