Commits · 66064facae82bbf98b55f43c80bd5db9652d069b · tsoc / openmm

24 Feb, 2024 1 commit
- Minor optimization to validating exclusions (#4453) · 6c6bc628
  Peter Eastman authored Feb 24, 2024
```
* Minor optimization to validating exclusions

* Optimizations to findMoleculeGroups()
```
  6c6bc628
12 Apr, 2023 1 commit
- Ignore changes to force group after context creation (#4029) · 4a26bca4
  Peter Eastman authored Apr 12, 2023
  
  4a26bca4
11 May, 2022 1 commit
- Added FAQ links to error messages (#3600) · fb036060
  Peter Eastman authored May 11, 2022
```
* Added FAQ links to error messages

* Added missing Windows export
```
  fb036060
13 Nov, 2021 1 commit
- Removed more unnecessarily restrictive parameter checks (#3326) · fd1cfdd6
  Peter Eastman authored Nov 13, 2021
  
  fd1cfdd6
09 Nov, 2021 1 commit
- Removed incorrect checks for offset scale factors (#3321) · 892839b8
  Peter Eastman authored Nov 09, 2021
  
  892839b8
18 Oct, 2021 1 commit

Added lots of checks for invalid parameter values (#3286) · 610e92fa

Peter Eastman authored Oct 18, 2021

* Added lots of checks for invalid parameter values

* Fixed test failures

* More checks for incorrect parameters

* Fixed test failures

610e92fa

15 Jul, 2021 1 commit
- Allow disabling the direct space calculation in NonbondedForce (#3173) · 1344f2e0
  Peter Eastman authored Jul 15, 2021
  
  1344f2e0
20 Aug, 2018 1 commit
- Dispersion correction is based on default values of offset parameters · 61b3cd18
  peastman authored Aug 20, 2018
  
  61b3cd18
11 Jul, 2018 1 commit
- Global parameters for NonbondedForce are explicitly defined · dbeb0c22
  peastman authored Jul 11, 2018
  
  dbeb0c22
20 Jun, 2018 1 commit
- Reference implementation of parameter offsets for NonbondedForce · 1dd61bab
  peastman authored Jun 20, 2018
  
  1dd61bab
03 Feb, 2017 1 commit
- Revised calculation for dispersion PME grid size · 8647eaad
  Peter Eastman authored Feb 03, 2017
  
  8647eaad
26 Jan, 2017 2 commits
- More updates to dispersion PME · c9fcabb5
  Peter Eastman authored Jan 26, 2017
  
  c9fcabb5
- Fixes to dispersion PME · c274f08d
  Peter Eastman authored Jan 26, 2017
  
  c274f08d
24 Jan, 2017 1 commit
- Cleanup to CUDA dispersion PME code · dbcc494f
  Peter Eastman authored Jan 24, 2017
  
  dbcc494f
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
21 Sep, 2016 1 commit
- updateParametersInContext() causes stateChanged() to be called · 599a2cda
  peastman authored Sep 21, 2016
  
  599a2cda
03 Sep, 2015 1 commit
- Added NonbondedForce::getPMEParametersInContext() · 4c6d48ba
  peastman authored Sep 03, 2015
  
  4c6d48ba
08 Jan, 2015 1 commit
- Do not allow Ewald to be used with triclinic boxes, since it isn't implemented. · 53690fef
  Peter Eastman authored Jan 08, 2015
  
  53690fef
27 Apr, 2014 1 commit
- VS2013 requires <algorithm> for std::min, std::max · 169083af
  Sam Mikes authored Apr 27, 2014
  
  169083af
11 Mar, 2014 1 commit
- Added option to explicitly set PME parameters · c9eef8cf
  peastman authored Mar 11, 2014
  
  c9eef8cf
03 Mar, 2014 1 commit
- More int -> double conversions to avoid overflows on _very_ big systems in which · 7e597980
  Jason Swails authored Mar 03, 2014
```
the square of the number of particles in the dominant LJ type overflows
integers.
```
  7e597980
02 Mar, 2014 2 commits
- One more int -> double · 42fefa91
  Jason Swails authored Mar 02, 2014
  
  42fefa91
- Fix long-range vdW correction for real systems. · b0c5b0c1
  Jason Swails authored Mar 02, 2014
  
  b0c5b0c1
07 May, 2013 1 commit
- Long range correction for both NonbondedForce and CustomNonbondedForce takes... · 31b85dfa
  Peter Eastman authored May 07, 2013
```
Long range correction for both NonbondedForce and CustomNonbondedForce takes the switching function into account
```
  31b85dfa
04 May, 2013 1 commit
- Began implementing switching function for Lennard-Jones · 21847f4a
  Peter Eastman authored May 04, 2013
  
  21847f4a
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
12 Dec, 2012 1 commit
- Fixed compilation errors on Windows · b256555e
  Peter Eastman authored Dec 12, 2012
  
  b256555e
31 May, 2012 1 commit
- Implemented updateParametersInContext() for NonbondedForce · 59b0c5fa
  Peter Eastman authored May 31, 2012
  
  59b0c5fa
14 May, 2012 1 commit
- Created templatized interface for Kernel, which made a lot of code that invokes kernels cleaner. · b4044e73
  Peter Eastman authored May 14, 2012
  
  b4044e73
28 Mar, 2012 1 commit
- Reciprocal space force group defaults to "same as direct space force group" · 5b5e2cb6
  Peter Eastman authored Mar 28, 2012
  
  5b5e2cb6
14 Feb, 2012 1 commit
- Created architecture for multiple time step integrators and completed reference implementation · 8ecf9e35
  Peter Eastman authored Feb 14, 2012
  
  8ecf9e35
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

07 Jul, 2010 1 commit
- Reduced size of PME grid, since it was being made unnecessarily large for the requested accuracy. · 3bcd80b3
  Peter Eastman authored Jul 07, 2010
  
  3bcd80b3
21 Jun, 2010 1 commit
- Long range dispersion correction is enabled by default · dd1a959b
  Peter Eastman authored Jun 21, 2010
  
  dd1a959b
18 Jun, 2010 1 commit
- Implemented long range dispersion correction · 5228a07e
  Peter Eastman authored Jun 18, 2010
  
  5228a07e
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
06 Feb, 2010 1 commit
- Throw an exception if the cutoff distance is greater than half the box size (bug 1023) · a37f4b76
  Peter Eastman authored Feb 06, 2010
  
  a37f4b76
26 Jan, 2010 1 commit
- Implemented PME for OpenCL platform · b1a22214
  Peter Eastman authored Jan 26, 2010
  
  b1a22214
28 Oct, 2009 1 commit
- Fixed compilation errors and warnings under Windows · c3af8f4d
  Peter Eastman authored Oct 28, 2009
  
  c3af8f4d