Commits · 4a1e96838155e65cca01223fcd89384f9c861892 · tsoc / openmm

28 Jun, 2011 1 commit
- Optimzations and bug fix for mapping of torque to force for small molecules · 4a1e9683
  Mark Friedrichs authored Jun 28, 2011
  
  4a1e9683
20 Apr, 2011 1 commit
- Direct space optimizations · 8a331fb9
  Mark Friedrichs authored Apr 20, 2011
  
  8a331fb9
13 Apr, 2011 1 commit
- Minor optimizations · af4d503a
  Mark Friedrichs authored Apr 13, 2011
  
  af4d503a
07 Apr, 2011 1 commit
- Removal of limitation for 'long-range in sequence' covalent bonds · 761d7e17
  Mark Friedrichs authored Apr 07, 2011
```
Reduced memory footprint
```
  761d7e17
11 Feb, 2011 1 commit

PME fixes · 0fe5c905

Mark Friedrichs authored Feb 11, 2011

Converted CUDAStream SysStream[0] and DevStream[0] references to SysData & Devdata

0fe5c905

05 Jan, 2011 1 commit
- Fixed bug in direct PME · 4d763c4d
  Mark Friedrichs authored Jan 05, 2011
```
Added diagnostics for handling reorder of atoms
```
  4d763c4d
13 Oct, 2010 1 commit
- Mods to reduce calculation of ixns within blocks for Vdw · 50a15fb0
  Mark Friedrichs authored Oct 13, 2010
  
  50a15fb0
07 Oct, 2010 3 commits
- Optimizations to PME · 408469c3
  Peter Eastman authored Oct 07, 2010
  
  408469c3
- Optimizations to PME · 35c974f6
  Peter Eastman authored Oct 07, 2010
  
  35c974f6
- Optimizations to PME direct space computation · 92a338cf
  Peter Eastman authored Oct 07, 2010
  
  92a338cf
06 Oct, 2010 2 commits
- Fix for direct PME · b20978e1
  Mark Friedrichs authored Oct 06, 2010
  
  b20978e1
- Mods for direct PME · a9054686
  Mark Friedrichs authored Oct 06, 2010
  
  a9054686
01 Oct, 2010 1 commit
- PME mods · 6b0ad778
  Mark Friedrichs authored Oct 01, 2010
  
  6b0ad778
28 Sep, 2010 1 commit
- Fixed PmeDirectElectrostatic energy · ad1b1ad1
  Mark Friedrichs authored Sep 28, 2010
  
  ad1b1ad1
15 Sep, 2010 1 commit
- Added debugging code · e3196201
  Mark Friedrichs authored Sep 15, 2010
  
  e3196201
13 Sep, 2010 1 commit
- Direct space PME · 2ef05285
  Mark Friedrichs authored Sep 13, 2010
  
  2ef05285
27 Aug, 2010 1 commit

Mark Friedrichs authored Aug 27, 2010

Removal SASA code
Versioning introduced in AmoebaTinkerParameterFile
Decomposition of PME forces included in prm files

3bcfe998

11 Aug, 2010 1 commit
- Increased block sizes on Fermi · 2bce659f
  Peter Eastman authored Aug 11, 2010
  
  2bce659f
31 Jul, 2010 1 commit
- Optimizations to Amoeba electrostatics kernel · 354f7b67
  Peter Eastman authored Jul 31, 2010
  
  354f7b67
29 Jul, 2010 1 commit
- Further optimizations · 72bd8a83
  Peter Eastman authored Jul 29, 2010
  
  72bd8a83
23 Jul, 2010 1 commit
- Update · 2c6cff12
  Mark Friedrichs authored Jul 23, 2010
  
  2c6cff12
22 Jul, 2010 1 commit
- Initial Amoeba · f7f79b04
  Mark Friedrichs authored Jul 22, 2010
  
  f7f79b04