Commits · 8eb6850dba9fb13c8fee94524318f134c9b298af · tsoc / openmm

20 Jun, 2012 1 commit

Added AmoebaMultipoleForce::getSystemMultipoleMoments() to get system... · 8eb6850d

Mark Friedrichs authored Jun 20, 2012

Added AmoebaMultipoleForce::getSystemMultipoleMoments() to get system multipole moments; based on TINKER subroutine moments()

8eb6850d

19 Jun, 2012 2 commits
- Fixed exception in Modeller.addSolvent() · dfdffc7e
  Peter Eastman authored Jun 19, 2012
  
  dfdffc7e
- Continuing to implement new CUDA platform: virtual sites · bf1f6f32
  Peter Eastman authored Jun 19, 2012
  
  bf1f6f32
18 Jun, 2012 3 commits
- Continuing to implement new CUDA platform: AndersenThermostat, MonteCarloBarostat, CMMotionRemover · 6e842d8c
  Peter Eastman authored Jun 18, 2012
  
  6e842d8c
- Modeller.delete() will delete a chain or residue if all the residues/atoms it contains are deleted · c962c2dd
  Peter Eastman authored Jun 18, 2012
  
  c962c2dd
- Return dimensionless quantities as numbers, not Quantities with unit=dimensionless. · 15a68e22
  Peter Eastman authored Jun 18, 2012
  
  15a68e22
16 Jun, 2012 1 commit

Continuing to implement new CUDA platform: constraints, LangevinIntegrator,... · ecbbf442

Peter Eastman authored Jun 16, 2012

Continuing to implement new CUDA platform: constraints, LangevinIntegrator, BrownianIntegrator, VariableLangevinIntegrator, VariableVerletIntegrator

ecbbf442

15 Jun, 2012 4 commits
- Turn off logging · 03cc3523
  Mark Friedrichs authored Jun 15, 2012
  
  03cc3523
- Added code to calculate electrostatic potential given vector of grid points · e79b262b
  Mark Friedrichs authored Jun 15, 2012
  
  e79b262b
- Fixed compilation errors on Windows · 70ba177d
  Peter Eastman authored Jun 15, 2012
  
  70ba177d
- Continuing to implement new CUDA platform: NonbondedForce · 86aacbd8
  Peter Eastman authored Jun 15, 2012
  
  86aacbd8
12 Jun, 2012 1 commit

Continuing to implement new CUDA platform: CustomBondForce, CustomAngleForce,... · eb64fa2f

Peter Eastman authored Jun 12, 2012

Continuing to implement new CUDA platform: CustomBondForce, CustomAngleForce, CustomTorsionForce, CustomExternalForce, CustomCompoundBondForce

eb64fa2f

11 Jun, 2012 2 commits
- NonbondedForce::updateParametersInContext() is more tolerant about what... · 72d6b6a9
  Peter Eastman authored Jun 11, 2012
```
NonbondedForce::updateParametersInContext() is more tolerant about what changes to exceptions it allows
```
  72d6b6a9
- Fixed error when multiple CustomCompoundBondForces are added to a system · e09b1088
  Peter Eastman authored Jun 11, 2012
  
  e09b1088
08 Jun, 2012 2 commits
- Continuing to implement new CUDA platform: HarmonicAngleForce,... · 00c4b747
  Peter Eastman authored Jun 08, 2012
```
Continuing to implement new CUDA platform: HarmonicAngleForce, PeriodicTorsionForce, RBTorsionForce, CMAPTorsionForce
```
  00c4b747
- Continuing to implement new CUDA platform: HarmonicBondForce and VerletIntegrator · 6e434a02
  Peter Eastman authored Jun 08, 2012
  
  6e434a02
07 Jun, 2012 2 commits
- Continuing to implement new CUDA platform · 1f0ec7b5
  Peter Eastman authored Jun 07, 2012
  
  1f0ec7b5
- Implemented updateParametersInContext() for five more Force classes · 99cebd08
  Peter Eastman authored Jun 07, 2012
  
  99cebd08
06 Jun, 2012 3 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
- Minor cleanup · c2dfdb5f
  Peter Eastman authored Jun 06, 2012
  
  c2dfdb5f
05 Jun, 2012 1 commit
- Continuing to implement new CUDA platform · 3e16cab9
  Peter Eastman authored Jun 05, 2012
  
  3e16cab9
04 Jun, 2012 2 commits
- Very early beginnings of new CUDA platform · abb8cb4b
  Peter Eastman authored Jun 04, 2012
  
  abb8cb4b
- Fixed various bugs that caused energy to come out wrong after per-particle parameters were changed · 18501459
  Peter Eastman authored Jun 04, 2012
  
  18501459
01 Jun, 2012 2 commits
- Moved Hilbert curve code into libraries directory · 233c6a70
  Peter Eastman authored Jun 01, 2012
  
  233c6a70
- Renamed a test case · 5d7c2d18
  Peter Eastman authored Jun 01, 2012
  
  5d7c2d18
31 May, 2012 1 commit
- Implemented updateParametersInContext() for NonbondedForce · 59b0c5fa
  Peter Eastman authored May 31, 2012
  
  59b0c5fa
29 May, 2012 2 commits
- Throw an exception if an XML tag specifies both an atom type and an atom class · 895f8dac
  Peter Eastman authored May 29, 2012
  
  895f8dac
- Cleanup to the GRO file reader · a43e8ece
  Peter Eastman authored May 29, 2012
  
  a43e8ece
25 May, 2012 2 commits
- Reduced duplicated code in bonded forces · cb1c6c5d
  Peter Eastman authored May 25, 2012
  
  cb1c6c5d
- Fixed error using PME on CPU · ba3cefdc
  Peter Eastman authored May 25, 2012
  
  ba3cefdc
24 May, 2012 1 commit
- Optimizations to CustomGBForce · 0c4af105
  Peter Eastman authored May 24, 2012
  
  0c4af105
23 May, 2012 1 commit
- Fixed a potential race condition in PME · e7a00c6a
  Peter Eastman authored May 23, 2012
  
  e7a00c6a
21 May, 2012 2 commits
- Minor change to work correctly with AMBER restart files · a3db0217
  Peter Eastman authored May 21, 2012
  
  a3db0217
- Added configuration file for doing nightly builds · 2ddd55e2
  Peter Eastman authored May 21, 2012
  
  2ddd55e2
20 May, 2012 1 commit
- Added GROMACS coordinate reader and Debye in units. · 83bc16c8
  Lee-Ping Wang authored May 20, 2012
  
  83bc16c8
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 3 commits
- Fixed bugs in checkpointing · fcdba25c
  Peter Eastman authored May 11, 2012
  
  fcdba25c
- Minor fixes to comments · 91788719
  Peter Eastman authored May 11, 2012
  
  91788719
- Checkpointing works with Python · 72f3fe31
  Peter Eastman authored May 11, 2012
  
  72f3fe31