Commits · 94fd9e1d99b5edd10b8c4c717c4e2656a3e47d21 · tsoc / openmm

14 Dec, 2012 1 commit

When converting to fixed point, multiply by 0x100000000 instead of 0xFFFFFFFF.... · 18355094

Peter Eastman authored Dec 14, 2012

When converting to fixed point, multiply by 0x100000000 instead of 0xFFFFFFFF.  This should be (very very slightly) more accurate, since its reciprocal can be exactly represented in floating point.

18355094

12 Dec, 2012 1 commit
- Fixed compilation errors on Windows · b256555e
  Peter Eastman authored Dec 12, 2012
  
  b256555e
07 Dec, 2012 1 commit
- CustomGBForce was storing computed values in single precision even when double was requested · 76f2e0b4
  Peter Eastman authored Dec 07, 2012
  
  76f2e0b4
27 Nov, 2012 1 commit
- Fixed errors in AMD implementation of GB · 0df0e673
  Peter Eastman authored Nov 27, 2012
  
  0df0e673
22 Nov, 2012 1 commit
- Avoid errors in updateParametersInContext() when a force contains no bonds. · 6a14b5b1
  Peter Eastman authored Nov 22, 2012
  
  6a14b5b1
15 Nov, 2012 1 commit
- Reverted to April revision - added in #if to resolve MSVC nativeKernel error. · b8b2e1ef
  Yutong Zhao authored Nov 15, 2012
  
  b8b2e1ef
01 Nov, 2012 1 commit
- Fixed lots of bugs found by mixed/double precision test cases · 490cc912
  Peter Eastman authored Nov 01, 2012
  
  490cc912
30 Oct, 2012 3 commits
- Added Context::applyVelocityConstraints() and Context::setVelocitiesToTemperature() · 8cc22e17
  Peter Eastman authored Oct 30, 2012
  
  8cc22e17
- Patched in #ifdef to fix __cdecl and __stdcall FncPtr incompatibilities. · 15387c32
  Yutong Zhao authored Oct 30, 2012
  
  15387c32
- Fixed bug where MonteCarloBarostat would cause molecules to be reordered (see bug 1753) · bcd378a5
  Peter Eastman authored Oct 30, 2012
  
  bcd378a5
26 Oct, 2012 1 commit
- Bug fixes · 61bb8786
  Peter Eastman authored Oct 26, 2012
  
  61bb8786
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
24 Oct, 2012 2 commits
- Throw an exception if the user requests double precision on a device that doesn't support it. · d0432e70
  Peter Eastman authored Oct 24, 2012
  
  d0432e70
- Minor fixes and cleanup · e479d792
  Peter Eastman authored Oct 24, 2012
  
  e479d792
23 Oct, 2012 2 commits
- Fixed compilation error · 772a6850
  Peter Eastman authored Oct 23, 2012
  
  772a6850
- Updated to newer version of OpenCL C++ bindings · 5fb78b59
  Peter Eastman authored Oct 23, 2012
  
  5fb78b59
19 Oct, 2012 1 commit
- The test for identical exceptions between nonbonded forces is order insensitive · ff7f1035
  Peter Eastman authored Oct 19, 2012
  
  ff7f1035
18 Oct, 2012 1 commit
- Assorted cleanup and bug fixes · 1de2e2a0
  Peter Eastman authored Oct 18, 2012
  
  1de2e2a0
17 Oct, 2012 2 commits
- Finished implementing double precision for OpenCL · 59f8cf87
  Peter Eastman authored Oct 17, 2012
  
  59f8cf87
- Continuing to implement double precision in OpenCL · c8dac206
  Peter Eastman authored Oct 17, 2012
  
  c8dac206
16 Oct, 2012 2 commits
- Bug fix · 34938e2c
  Peter Eastman authored Oct 16, 2012
  
  34938e2c
- Beginnings of mixed/double precision support in OpenCL · 8d6a2a01
  Peter Eastman authored Oct 16, 2012
  
  8d6a2a01
12 Oct, 2012 2 commits
- Fixed compilation errors and warnings on Windows · 9fd73edf
  Peter Eastman authored Oct 12, 2012
  
  9fd73edf
- Flush the queue after each time step on Windows to reduce UI lag. · 65c389ff
  Peter Eastman authored Oct 12, 2012
  
  65c389ff
10 Oct, 2012 1 commit

OpenCLArray is no longer templatized and doesn't provide a host buffer. This... · 1107aa83

Peter Eastman authored Oct 10, 2012

OpenCLArray is no longer templatized and doesn't provide a host buffer.  This is in preparation for adding mixed/double precision support.

1107aa83

07 Sep, 2012 1 commit
- fixed sigmaEpsilon padding errors. Gets rid of computeNonbonded cuda-memcheck errors · 9fffe6da
  Yutong Zhao authored Sep 07, 2012
  
  9fffe6da
28 Aug, 2012 1 commit
- Fixed errors on Intel OpenCL · b8e15090
  Peter Eastman authored Aug 28, 2012
  
  b8e15090
27 Jun, 2012 1 commit
- Minor cleanup and bug fixes · 0a850783
  Peter Eastman authored Jun 27, 2012
  
  0a850783
23 Jun, 2012 1 commit
- Fixed errors under Intel OpenCL · f0454a4b
  Peter Eastman authored Jun 23, 2012
  
  f0454a4b
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
07 Jun, 2012 1 commit
- 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
04 Jun, 2012 1 commit
- 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 1 commit
- Moved Hilbert curve code into libraries directory · 233c6a70
  Peter Eastman authored Jun 01, 2012
  
  233c6a70
31 May, 2012 1 commit
- Implemented updateParametersInContext() for NonbondedForce · 59b0c5fa
  Peter Eastman authored May 31, 2012
  
  59b0c5fa
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