Commits · 5c7321cad5317a77e36118965f7e4c30699812be · tsoc / openmm

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13 Mar, 2014 1 commit
- Created RPMDIntegrator::getTotalEnergy() · 66738579
  peastman authored Mar 13, 2014
  
  66738579
12 Dec, 2013 1 commit

Plugins work with CPU platform. This involved separating the reference... · ef830210

peastman authored Dec 12, 2013

Plugins work with CPU platform.  This involved separating the reference implementations of plugins into their own libraries.

ef830210

11 Dec, 2013 1 commit
- RPMD works correctly with a barostat · 88a11531
  peastman authored Dec 11, 2013
  
  88a11531
08 Oct, 2013 1 commit
- Added option to omit PILE thermostat from RPMD · 3e36fd7e
  peastman authored Oct 08, 2013
  
  3e36fd7e
15 Aug, 2013 1 commit
- Fixed an overly sensitive test case that tended to fail · d74c8d0c
  peastman authored Aug 15, 2013
  
  d74c8d0c
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

30 May, 2013 1 commit
- Created API and reference implementation for ring polymer contraction · c0ccf9e3
  peastman authored May 30, 2013
  
  c0ccf9e3
10 Apr, 2013 1 commit
- RPMD supports virtual sites · 3e7616fc
  Peter Eastman authored Apr 10, 2013
  
  3e7616fc
05 Apr, 2013 1 commit
- RPMDIntegrator::getState() applies periodic boundary conditions based on copy 0 (see bug 1833) · 9a55eeec
  Peter Eastman authored Apr 05, 2013
  
  9a55eeec
14 Feb, 2013 1 commit
- RPMDIntegrator invokes updateContextState() (see bug 1798) · 88812cd1
  Peter Eastman authored Feb 14, 2013
  
  88812cd1
06 Dec, 2012 1 commit
- Fixed test failures caused by linking to the same library twice, once... · 26a34a73
  Peter Eastman authored Dec 06, 2012
```
Fixed test failures caused by linking to the same library twice, once statically and once dynamically
```
  26a34a73
31 Jan, 2012 1 commit
- Added index bounds checking to lots of methods · a566a074
  Peter Eastman authored Jan 31, 2012
  
  a566a074
14 Oct, 2011 1 commit
- Created para-hydrogen test case for RPMD · 4e402990
  Peter Eastman authored Oct 14, 2011
  
  4e402990
20 Sep, 2011 1 commit
- Fixed RPMD test cases · 15ffd4af
  Peter Eastman authored Sep 20, 2011
  
  15ffd4af
18 Aug, 2011 1 commit
- Fixed bugs in OpenCL RPMD · 7f1da383
  Peter Eastman authored Aug 18, 2011
  
  7f1da383
19 Jul, 2011 1 commit
- Converted RPMD plugin to use a velocity verlet type integrator · 01da523c
  Peter Eastman authored Jul 19, 2011
  
  01da523c
17 Jun, 2011 1 commit
- Continuing reference implementation of RPMD · 47e03b07
  Peter Eastman authored Jun 17, 2011
  
  47e03b07
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
14 Jul, 2009 1 commit
- Renamed OpenMMContext to Context · a4020466
  Peter Eastman authored Jul 14, 2009
  
  a4020466
21 Apr, 2009 1 commit
- Moved header files into an openmm subdirectory · 644cc275
  Peter Eastman authored Apr 21, 2009
  
  644cc275
17 Apr, 2009 2 commits
- Modified the API for lots of classes so that the number of... · 64493da6
  Peter Eastman authored Apr 17, 2009
```
Modified the API for lots of classes so that the number of particles/bonds/etc. need not be specified in the constructor.
```
  64493da6
- Redesigned the API for specifying exclusions and 1-4 interactions. · 29e3fa57
  Peter Eastman authored Apr 17, 2009
  
  29e3fa57
28 Oct, 2008 1 commit
- Created Cuda implementation of VerletIntegrator · fc973cdc
  Peter Eastman authored Oct 28, 2008
  
  fc973cdc
22 Oct, 2008 2 commits
- Renamed "atoms" to "particles" · 62c4fd53
  Peter Eastman authored Oct 22, 2008
  
  62c4fd53
- Split StandardMMForceField into separate classes for each force term. · ad75a390
  Peter Eastman authored Oct 22, 2008
  
  ad75a390
16 Oct, 2008 1 commit

Changed how kernels get initialized. StandardMMForceField now has you set the... · a138663d

Peter Eastman authored Oct 16, 2008

Changed how kernels get initialized.  StandardMMForceField now has you set the 1-4 interactions explicitly.  CMMotionRemover allows the removal frequency to be set.

a138663d

15 Oct, 2008 1 commit
- Finished incorporating Cuda code into OpenMM · 099b8e55
  Peter Eastman authored Oct 15, 2008
  
  099b8e55
16 May, 2008 1 commit
- Implemented center of mass motion removal for OpenMM · 0b662b49
  Peter Eastman authored May 16, 2008
  
  0b662b49
02 May, 2008 1 commit
- Created reference implementation of AndersenThermostat · a5288d55
  Peter Eastman authored May 02, 2008
  
  a5288d55
25 Apr, 2008 1 commit
- Continuing to implement ReferencePlatform (implemented kinetic energy... · 85da5e0f
  Peter Eastman authored Apr 25, 2008
```
Continuing to implement ReferencePlatform (implemented kinetic energy calculation and LangevinIntegrator)
```
  85da5e0f
22 Apr, 2008 1 commit
- Continuing to implement ReferencePlatform (kernels for StandardMMForceField are done). · 2a530882
  Peter Eastman authored Apr 22, 2008
  
  2a530882
17 Apr, 2008 1 commit

Created a test case for StandardMMForceFieldImpl's findExclusions() method. ... · 27a2456b

Peter Eastman authored Apr 17, 2008

Created a test case for StandardMMForceFieldImpl's findExclusions() method.  Fixed some bugs that it found.  Created a CMake script and configured it for building and running test cases.

27a2456b

16 Apr, 2008 1 commit
- Reorganization of the OpenMM source code · 0e879806
  Peter Eastman authored Apr 16, 2008
  
  0e879806