Commits · 326627a86d9b091c783cf940d656ecfaebed41e4 · tsoc / openmm

05 Oct, 2011 1 commit
- Cleaned up code · 326627a8
  Mark Friedrichs authored Oct 05, 2011
  
  326627a8
27 Jul, 2011 1 commit
- Mods to fix problem w/ base class method computeBornRadii() being called when PyOpenMM is run · 6b18ecfa
  Mark Friedrichs authored Jul 27, 2011
  
  6b18ecfa
19 Jul, 2011 1 commit
- Fixed compilation error on Windows · aa6b055b
  Peter Eastman authored Jul 19, 2011
  
  aa6b055b
24 Jun, 2011 1 commit
- Added Born radii switching for GBVI · 6c15e603
  Mark Friedrichs authored Jun 24, 2011
  
  6c15e603
01 Jun, 2011 1 commit
- Initial implementation of RPMD plugin · 18a837c0
  Peter Eastman authored Jun 01, 2011
  
  18a837c0
25 May, 2011 1 commit
- Added missing const qualifier · 92766e8a
  Peter Eastman authored May 25, 2011
  
  92766e8a
21 Mar, 2011 1 commit
- Include files added for gcc 4.3 · 17ab416a
  Mark Friedrichs authored Mar 21, 2011
  
  17ab416a
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
16 Mar, 2011 1 commit
- Deleted lots of obsolete code · 51475608
  Peter Eastman authored Mar 16, 2011
  
  51475608
20 Jan, 2011 1 commit
- Fixed compilation error · 07f8d5ce
  Peter Eastman authored Jan 20, 2011
  
  07f8d5ce
04 Jan, 2011 1 commit
- Continuing refactoring of the reference platform · c27f5d1f
  Peter Eastman authored Jan 04, 2011
  
  c27f5d1f
03 Jan, 2011 1 commit
- First stage of a refactoring to clean up the reference platform · 0843c5f3
  Peter Eastman authored Jan 03, 2011
  
  0843c5f3
11 Oct, 2010 1 commit
- Custom functions are now represented by natural splines · 4e1e1b11
  Peter Eastman authored Oct 11, 2010
  
  4e1e1b11
28 Aug, 2010 1 commit
- AndersenThermostat works correctly with constraints (see bug 1319) · d9941f47
  Peter Eastman authored Aug 28, 2010
  
  d9941f47
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

21 Jul, 2010 2 commits
- Simplified reference code for accumulating energies · 5003591d
  Peter Eastman authored Jul 21, 2010
  
  5003591d
- Deleted lots of obsolete debugging code from the reference platform · b5858a8e
  Peter Eastman authored Jul 21, 2010
  
  b5858a8e
19 Jul, 2010 2 commits
- Fixed incorrect fix for Windows compilation problems · 7ee0076d
  Peter Eastman authored Jul 19, 2010
  
  7ee0076d
- Various MSVC build issues: · 593d359c
  Christopher Bruns authored Jul 19, 2010
```
  sqrt of an integer is ambiguous
  methods declared to return a value must return a value
```
  593d359c
17 Jul, 2010 1 commit
- Implemented CMAPTorsionForce, including reference implementation · cf36f2e6
  Peter Eastman authored Jul 17, 2010
  
  cf36f2e6
13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c
22 Jun, 2010 1 commit
- Fixed error reported by Valgrind. · 7e2f9504
  Peter Eastman authored Jun 22, 2010
  
  7e2f9504
21 Jun, 2010 1 commit
- Added missing chain rule terms to CustomGBForce · a28c8cf6
  Peter Eastman authored Jun 21, 2010
  
  a28c8cf6
18 Jun, 2010 1 commit
- Implemented long range dispersion correction · 5228a07e
  Peter Eastman authored Jun 18, 2010
  
  5228a07e
09 Jun, 2010 2 commits
- Fixed bug in PME when atoms were far outside the periodic box (see bug 1144) · b880b5d9
  Peter Eastman authored Jun 09, 2010
  
  b880b5d9
- Fixed bugs in CustomGBForce · ba2503b5
  Peter Eastman authored Jun 09, 2010
  
  ba2503b5
04 Jun, 2010 1 commit
- Added Window's dll exports for methods used by Amoeba · 3f2acaf0
  Mark Friedrichs authored Jun 04, 2010
  
  3f2acaf0
02 Jun, 2010 1 commit
- Fixed bugs related to exclusions in CustomGBForce · 1ace7814
  Peter Eastman authored Jun 02, 2010
  
  1ace7814
25 May, 2010 1 commit
- Bug fixes to CustomGBForce · bc025a7b
  Peter Eastman authored May 25, 2010
  
  bc025a7b
22 May, 2010 1 commit
- Fixed some compilation warnings · 729bcde9
  Peter Eastman authored May 22, 2010
  
  729bcde9
21 May, 2010 2 commits
- Fix to inadvertent checkin · e1a1a3a9
  Mark Friedrichs authored May 21, 2010
  
  e1a1a3a9
- Update · 62cf5c93
  Mark Friedrichs authored May 21, 2010
  
  62cf5c93
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
14 May, 2010 1 commit
- Fixed problems in MonteCarloBarostat and created OpenCL implementation · 70ca43ad
  Peter Eastman authored May 14, 2010
  
  70ca43ad
12 May, 2010 2 commits
- Created MonteCarloBarostat, including reference implementation · 1b99afd7
  Peter Eastman authored May 12, 2010
  
  1b99afd7
- Removed checks for implicit solvent parameter settings · 475b8fac
  Mark Friedrichs authored May 12, 2010
  
  475b8fac
10 May, 2010 1 commit
- Moved SFMT into libraries folder, and restructured it to allow multiple... · b06fc4a7
  Peter Eastman authored May 10, 2010
```
Moved SFMT into libraries folder, and restructured it to allow multiple independent random number generators
```
  b06fc4a7
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 May, 2010 1 commit
- Previous mod was a mistake -- the factor 1/(4*pi*eps0) does not belong in the tau term · 2053e2dd
  Mark Friedrichs authored May 06, 2010
  
  2053e2dd
05 May, 2010 1 commit
- nonpolar tau was missing factor of 138.935485 · 57e0e7e5
  Mark Friedrichs authored May 05, 2010
  
  57e0e7e5