Commits · c0ad3f03ad1725a4769615a20ac2cd9f97d9da37 · tsoc / openmm

19 Nov, 2009 1 commit

Mark Friedrichs authored Nov 19, 2009

Fixed bug: was calling kReduceObcGbsaSoftcoreBornForces instead of kReduceGBVISoftcoreBornForces in GB/VI force calculation

d80ba38f

18 Nov, 2009 2 commits
- Mods to get Free energy plugin libs to compile on Windows; still problem w/... · 98c26853
  Mark Friedrichs authored Nov 18, 2009
```
Mods to get Free energy plugin libs to compile on Windows; still problem w/ kCalculateLocalSoftcoreForces.cu
and hence OpenMMFreeEnergyCuda lib
```
  98c26853
- Added #include <typeinfo> to see if it removes errors associated w/... · 9535bef7
  Mark Friedrichs authored Nov 18, 2009
```
Added #include <typeinfo> to see if it removes errors associated w/ std::bad_cast on Linux Ubuntu 4.3.2
```
  9535bef7
17 Nov, 2009 1 commit
- Units of nonPolarPrefactor are now kJ/mol/nm^2 (were kcal/mol/A^2) · fd767c3d
  Mark Friedrichs authored Nov 17, 2009
```
Changed ReferenceFreeEnergyPlatform name to ReferenceFreeEnergy
Removed references to ParameterFileName in GB/VI
```
  fd767c3d
12 Nov, 2009 1 commit
- gpuSetObcSoftcoreParameters was not returning GpuObcGbsaSoftcore reference · 45cbddce
  Mark Friedrichs authored Nov 12, 2009
  
  45cbddce
11 Nov, 2009 1 commit
- Mods to remove requirement that nonbonded force buffer size should be doubled for GB/VI and OBC · 7b89b1bf
  Mark Friedrichs authored Nov 11, 2009
  
  7b89b1bf
10 Nov, 2009 1 commit
- Added missing kReduceObcGbsaSoftcoreBornForces · f3aa6be9
  Mark Friedrichs authored Nov 10, 2009
  
  f3aa6be9
09 Nov, 2009 2 commits
- Added ReferenceFreeEnergyPlatform & CudaFreeEnergyPlatform · 6d1814ac
  Mark Friedrichs authored Nov 09, 2009
  
  6d1814ac
- NonPolarPrefactor for GBSA OBC was missing for CudaPlatform · 0d42a187
  Mark Friedrichs authored Nov 09, 2009
  
  0d42a187
03 Nov, 2009 1 commit

dded GB/VI to Cuda platform · 7a36f461

Mark Friedrichs authored Nov 03, 2009

Free energy plugin added
Plugin will not run w/ Obc or GB/VI forces unless line 2004 of gpu.cpp (gpu->sim.totalNonbondOutputBuffers = 2*gpu->sim.nonbondOutputBuffers;) is commented in -- working on removing this constraint
Also unit tests for GB/VI currently fail

7a36f461