Commits · 5587fac9607bf6f8928d94e1bc082a3478c0ae6b · tsoc / openmm

10 Jul, 2013 1 commit
- Implemented unit tests for MonteCarloAnisotropicBarostat · 511f3c3b
  Lee-Ping Wang authored Jul 10, 2013
  
  511f3c3b
09 Jul, 2013 1 commit
- Begin implementing unit tests for anisotropic barostat. · c85acb36
  Lee-Ping authored Jul 09, 2013
  
  c85acb36
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

12 Jun, 2013 2 commits
- Compiles · 527cc498
  Lee-Ping authored Jun 12, 2013
  
  527cc498
- Using a const Vec3& instead of three doubles for the AnisotropicBarostat API. ... · 3dbc4f78
  Lee-Ping authored Jun 12, 2013
```
Using a const Vec3& instead of three doubles for the AnisotropicBarostat API.  Still figuring out SWIG issues.
```
  3dbc4f78
01 Jun, 2013 3 commits
- Removed duplicate kernels, slightly modified API for Python compatibility. · b7a24d6c
  Lee-Ping authored Jun 01, 2013
  
  b7a24d6c
- Replaced some tabs with spaces · 8d956093
  Lee-Ping authored Jun 01, 2013
  
  8d956093
- Code implemented and passes tests · 665de794
  Lee-Ping authored Jun 01, 2013
  
  665de794
29 May, 2013 1 commit
- Added anisotropic MC barostat option, allowing x, y, and z lattice vectors to change independently. · 6f09ac01
  Lee-Ping authored May 29, 2013
  
  6f09ac01
22 May, 2013 1 commit
- Fixed bug in CustomIntegrator's handling of massless particles (see bug 1871) · f44890a4
  peastman authored May 22, 2013
  
  f44890a4
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
06 May, 2013 1 commit
- Implemented switching function for CustomNonbondedForce · 44d812e6
  Peter Eastman authored May 06, 2013
  
  44d812e6
04 May, 2013 1 commit
- Began implementing switching function for Lennard-Jones · 21847f4a
  Peter Eastman authored May 04, 2013
  
  21847f4a
03 May, 2013 1 commit
- Began implementing long range correction for CustomNonbondedForce · 299b07a0
  Peter Eastman authored May 03, 2013
  
  299b07a0
02 Apr, 2013 2 commits
- Modified some stochastic test cases to fail less often · 9b2b0cad
  Peter Eastman authored Apr 02, 2013
  
  9b2b0cad
- Modified some stochastic test cases to fail less often · 0529f325
  Peter Eastman authored Apr 02, 2013
  
  0529f325
29 Mar, 2013 1 commit
- Improved test cases: use symmetric difference to approximate force instead of one sided difference · aefe9a9f
  Peter Eastman authored Mar 29, 2013
  
  aefe9a9f
28 Mar, 2013 1 commit
- Added Context::setState() · 4d75af9f
  Peter Eastman authored Mar 28, 2013
  
  4d75af9f
22 Mar, 2013 2 commits
- Replaced lots of tabs with spaces · b723e4af
  Peter Eastman authored Mar 22, 2013
  
  b723e4af
- Merged 5.1Optimizations branch back to trunk · 93c467b2
  Peter Eastman authored Mar 22, 2013
  
  93c467b2
10 Jan, 2013 1 commit
- Improved test cases for variable time step integrators · 30fa6ecb
  Peter Eastman authored Jan 10, 2013
  
  30fa6ecb
05 Nov, 2012 1 commit
- Fixed compilation errors on Windows · 99bca8c1
  Peter Eastman authored Nov 05, 2012
  
  99bca8c1
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
18 Oct, 2012 1 commit
- Assorted cleanup and bug fixes · 1de2e2a0
  Peter Eastman authored Oct 18, 2012
  
  1de2e2a0
27 Sep, 2012 1 commit
- Fixed test cases that used a Context without setting positions · 01269257
  Peter Eastman authored Sep 27, 2012
  
  01269257
15 Jun, 2012 1 commit
- Fixed compilation errors on Windows · 70ba177d
  Peter Eastman authored Jun 15, 2012
  
  70ba177d
07 Jun, 2012 1 commit
- Implemented updateParametersInContext() for five more Force classes · 99cebd08
  Peter Eastman authored Jun 07, 2012
  
  99cebd08
06 Jun, 2012 2 commits
- Implemented updateParametersInContext() for seven more Force classes · 4bc723ab
  Peter Eastman authored Jun 06, 2012
  
  4bc723ab
- Implemented updateParametersInContext() for GBSAOBCForce · b5e2a951
  Peter Eastman authored Jun 06, 2012
  
  b5e2a951
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
09 May, 2012 2 commits
- Created OpenCL implementation of CustomCompoundBondForce · 0e6cbcea
  Peter Eastman authored May 09, 2012
  
  0e6cbcea
- Created CustomCompoundBondForce, including reference implementation · 35aef079
  Peter Eastman authored May 09, 2012
  
  35aef079
07 May, 2012 1 commit
- CustomIntegrator can depend on the energy of a force group · b69f0c15
  Peter Eastman authored May 07, 2012
  
  b69f0c15
19 Mar, 2012 1 commit

Variable time step integrators correctly report the size of the last step... · 761b4bbf

Peter Eastman authored Mar 19, 2012

Variable time step integrators correctly report the size of the last step taken.  Also improved accuracy of integration unit tests.

761b4bbf

02 Mar, 2012 1 commit
- Throw exception if the box size is reduced to less than twice the cutoff · 801c43ee
  Peter Eastman authored Mar 02, 2012
  
  801c43ee
24 Feb, 2012 1 commit
- Fixed bugs in CustomIntegrator, including incorrect examples of velocity verlet with constraints · 7b383c7e
  Peter Eastman authored Feb 24, 2012
  
  7b383c7e
18 Feb, 2012 1 commit
- getState() can specify which force groups to use · 1595bb7b
  Peter Eastman authored Feb 18, 2012
  
  1595bb7b
14 Feb, 2012 1 commit
- Created architecture for multiple time step integrators and completed reference implementation · 8ecf9e35
  Peter Eastman authored Feb 14, 2012
  
  8ecf9e35