Commits · 925b00ec7ee5ba38e3a72f1da8a88df5a3d51bd5 · tsoc / openmm

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 2 commits

CustomNonbondedForce.cpp, CudaNonbondedUtilities.cpp and CudaKernels.cpp are... · 93497df6
Lee-Ping Wang authored Oct 18, 2012
```
CustomNonbondedForce.cpp, CudaNonbondedUtilities.cpp and CudaKernels.cpp are now fully reverted to 3478.
```
93497df6

LPW attempted bugfixes: (1) Changed unit multipliers in... · 68593ba6

Lee-Ping Wang authored Oct 18, 2012

LPW attempted bugfixes: (1) Changed unit multipliers in AmoebaVdwForce::getParticleParameters (2) Sorted vectors in exclusionLists so it agrees with atomExclusions

68593ba6

12 Oct, 2012 1 commit
- Fixed compilation errors and warnings on Windows · 9fd73edf
  Peter Eastman authored Oct 12, 2012
  
  9fd73edf
21 Sep, 2012 1 commit
- Throw exception if the user tries to compute forces without setting positions first. · 87df7223
  Peter Eastman authored Sep 21, 2012
  
  87df7223
29 Aug, 2012 1 commit
- Changes to work correctly with the latest version of Doxygen · 97470a7d
  Peter Eastman authored Aug 29, 2012
  
  97470a7d
09 Aug, 2012 1 commit
- Improvements to Doxygen comments · 887d4e18
  Peter Eastman authored Aug 09, 2012
  
  887d4e18
28 Jun, 2012 1 commit
- Fixed more destructor order errors · bcf95386
  Peter Eastman authored Jun 28, 2012
  
  bcf95386
27 Jun, 2012 1 commit
- Fixed errors in which destructors were executed in the wrong order · 9353e464
  Peter Eastman authored Jun 27, 2012
  
  9353e464
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
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
11 May, 2012 2 commits
- Minor fixes to comments · 91788719
  Peter Eastman authored May 11, 2012
  
  91788719
- Implemented checkpointing · 188bf2ef
  Peter Eastman authored May 11, 2012
  
  188bf2ef
10 May, 2012 1 commit
- Fixed errors building wrappers for CustomCompoundBondForce · 8d2074f5
  Peter Eastman authored May 10, 2012
  
  8d2074f5
09 May, 2012 1 commit
- Created CustomCompoundBondForce, including reference implementation · 35aef079
  Peter Eastman authored May 09, 2012
  
  35aef079
07 May, 2012 3 commits
- Implemented delta() for custom expressions · 94a31b8d
  Peter Eastman authored May 07, 2012
  
  94a31b8d
- Fixed crash when calling setGlobalVariable() before a Context is created · 9a245d12
  Peter Eastman authored May 07, 2012
  
  9a245d12
- CustomIntegrator can depend on the energy of a force group · b69f0c15
  Peter Eastman authored May 07, 2012
  
  b69f0c15
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
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

16 Mar, 2012 1 commit
- Made constrained energy minimization hopefully more robust · 420fac9c
  Peter Eastman authored Mar 16, 2012
  
  420fac9c
14 Mar, 2012 2 commits
- Added missing return values · 15f58f1a
  Peter Eastman authored Mar 14, 2012
  
  15f58f1a
- Fixed a minor mistake in documentation · 60d22019
  Peter Eastman authored Mar 14, 2012
  
  60d22019
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 2 commits
- Reduced unnecessary force evaluations with multiple time step integrators · 85636c52
  Peter Eastman authored Feb 14, 2012
  
  85636c52
- Created architecture for multiple time step integrators and completed reference implementation · 8ecf9e35
  Peter Eastman authored Feb 14, 2012
  
  8ecf9e35
11 Feb, 2012 1 commit
- LocalEnergyMinimizer does not move massless particles · 285a4d88
  Peter Eastman authored Feb 11, 2012
  
  285a4d88
09 Feb, 2012 1 commit
- Added OPENMM_EXPORT to throwException() declaration for Windows builds · 4ae53b55
  Mark Friedrichs authored Feb 09, 2012
  
  4ae53b55
02 Feb, 2012 1 commit
- Take virtual sites into account when identifying molecules · 71ec749c
  Peter Eastman authored Feb 02, 2012
  
  71ec749c
31 Jan, 2012 2 commits
- LocalEnergyMinimizer works with virtual sites · f30ddfa4
  Peter Eastman authored Jan 31, 2012
  
  f30ddfa4
- Added index bounds checking to lots of methods · a566a074
  Peter Eastman authored Jan 31, 2012
  
  a566a074
26 Jan, 2012 1 commit
- More fixes to compilation errors · 274be989
  Peter Eastman authored Jan 26, 2012
  
  274be989
20 Jan, 2012 1 commit
- Eliminated nested classes, since SWIG didn't handle them well · d1793e5a
  Peter Eastman authored Jan 20, 2012
  
  d1793e5a
18 Jan, 2012 2 commits
- Revised the virtual site API to fix some problems with it · cbd45dca
  Peter Eastman authored Jan 18, 2012
  
  cbd45dca
- Created API for virtual sites · 6074e2e1
  Peter Eastman authored Jan 18, 2012
  
  6074e2e1
12 Jan, 2012 1 commit
- Implemented per-DOF uniform random numbers for OpenCL. Also fixed some bugs... · 052aea3e
  Peter Eastman authored Jan 12, 2012
```
Implemented per-DOF uniform random numbers for OpenCL.  Also fixed some bugs in getting and setting per-DOF variables.
```
  052aea3e