Commits · f7f79b0402057533abf1c3c41a1d06f562a69b12 · tsoc / openmm

22 Jul, 2010 1 commit
- Initial Amoeba · f7f79b04
  Mark Friedrichs authored Jul 22, 2010
  
  f7f79b04
21 Jul, 2010 4 commits
- Simplified reference code for accumulating energies · 5003591d
  Peter Eastman authored Jul 21, 2010
  
  5003591d
- Replaced a few more divisions by RECIP() · b8c624fa
  Peter Eastman authored Jul 21, 2010
  
  b8c624fa
- Minor optimization: replaced a few divisions by RECIP() calls · 43d61cd1
  Peter Eastman authored Jul 21, 2010
  
  43d61cd1
- Deleted lots of obsolete debugging code from the reference platform · b5858a8e
  Peter Eastman authored Jul 21, 2010
  
  b5858a8e
20 Jul, 2010 3 commits
- Use native_exp and native_log when they are sufficiently accurate · c87cee06
  Peter Eastman authored Jul 20, 2010
  
  c87cee06
- Created CUDA implementation of CMAPTorsionForce · 2a313e48
  Peter Eastman authored Jul 20, 2010
  
  2a313e48
- Added missing OPENMM_EXPORT. · 43b1bc95
  Christopher Bruns authored Jul 20, 2010
  
  43b1bc95
19 Jul, 2010 3 commits
- Created OpenCL implementation of CMAPTorsionForce · 258fd0f1
  Peter Eastman authored Jul 19, 2010
  
  258fd0f1
- Fixed incorrect fix for Windows compilation problems · 7ee0076d
  Peter Eastman authored Jul 19, 2010
  
  7ee0076d
- Various MSVC build issues: · 593d359c
  Christopher Bruns authored Jul 19, 2010
```
  sqrt of an integer is ambiguous
  methods declared to return a value must return a value
```
  593d359c
17 Jul, 2010 1 commit
- Implemented CMAPTorsionForce, including reference implementation · cf36f2e6
  Peter Eastman authored Jul 17, 2010
  
  cf36f2e6
16 Jul, 2010 1 commit
- Debug new spline code on Windows · 7b8089d3
  Christopher Bruns authored Jul 16, 2010
  
  7b8089d3
15 Jul, 2010 4 commits
- Removed an obsolete comment · 77cdc5f1
  Peter Eastman authored Jul 15, 2010
  
  77cdc5f1
- Created SplineFitter · 629a9631
  Peter Eastman authored Jul 15, 2010
  
  629a9631
- Install FreeEnergy plugin (Reference version) to the plugins directory. · e4ca66e4
  Christopher Bruns authored Jul 15, 2010
```
Note that I'm also modifying pyopenmm to be aware of this change.
```
  e4ca66e4
- MSVC does not support C99 struct initialization syntax. Workaround. · 80a36e4c
  Christopher Bruns authored Jul 15, 2010
  
  80a36e4c
13 Jul, 2010 1 commit
- LocalEnergyMinimizer works with constraints. Also added Context::applyConstraints(). · 56f05a6c
  Peter Eastman authored Jul 13, 2010
  
  56f05a6c
09 Jul, 2010 1 commit
- Created LocalEnergyMinimizer · 4b061bed
  Peter Eastman authored Jul 09, 2010
  
  4b061bed
08 Jul, 2010 1 commit
- Fixed bug that caused some interactions to be incorrectly excluded from Born sum · 1b56ffd8
  Peter Eastman authored Jul 08, 2010
  
  1b56ffd8
07 Jul, 2010 5 commits
- Workaround for bug in Nvidia's handling of constant memory · 1e37d91b
  Peter Eastman authored Jul 07, 2010
  
  1e37d91b
- Fixed bug in identifying exclusions · e3142025
  Peter Eastman authored Jul 07, 2010
  
  e3142025
- Updated the formula for PME grid size. Also specified that CUDA 3.1 is required. · 70c577f2
  Peter Eastman authored Jul 07, 2010
  
  70c577f2
- Reduced size of PME grid, since it was being made unnecessarily large for the requested accuracy. · 3bcd80b3
  Peter Eastman authored Jul 07, 2010
  
  3bcd80b3
- Fixed bug in identifying exclusions · b41d77a9
  Peter Eastman authored Jul 07, 2010
  
  b41d77a9
01 Jul, 2010 1 commit
- Fixed a bus error caused by trying to clean up things that were never initialized · dbd2927c
  Peter Eastman authored Jul 01, 2010
  
  dbd2927c
30 Jun, 2010 3 commits
- Added '/usr/local/streamsdk' to default search paths for OpenCL directories · dd0574f6
  Mark Friedrichs authored Jun 30, 2010
  
  dd0574f6
- Minor edit for OpenCL lib description output · 66da4b32
  Mark Friedrichs authored Jun 30, 2010
  
  66da4b32
- Updated cl.hpp to latest version. · c872be8e
  Christopher Bruns authored Jun 30, 2010
```
Modified OpenCL include search path for Linux.
```
  c872be8e
29 Jun, 2010 1 commit
- Added static to __device__ declarations to allow compilation w/ CUDA 3.1 · 2833fb44
  Mark Friedrichs authored Jun 29, 2010
  
  2833fb44
26 Jun, 2010 1 commit
- Actually return values from Vec3::operator+=, -=, and *=, like they claim to. · 15a2db5e
  Christopher Bruns authored Jun 26, 2010
  
  15a2db5e
23 Jun, 2010 1 commit
- Created final version of user manual for OpenMM 2.0. · 802be281
  Peter Eastman authored Jun 23, 2010
  
  802be281
22 Jun, 2010 4 commits
- Valiation mods for Release 2.0 · 11025599
  Mark Friedrichs authored Jun 22, 2010
  
  11025599
- Added section on installing OpenCL. · 78dfbddd
  Christopher Bruns authored Jun 22, 2010
  
  78dfbddd
- Added discussion of long range dispersion correction and updated discussion of... · cceb966c
  Peter Eastman authored Jun 22, 2010
```
Added discussion of long range dispersion correction and updated discussion of step size selection for MonteCarloBarostat.
```
  cceb966c
- Fixed error reported by Valgrind. · 7e2f9504
  Peter Eastman authored Jun 22, 2010
  
  7e2f9504
21 Jun, 2010 4 commits
- Added missing chain rule terms to CustomGBForce · a28c8cf6
  Peter Eastman authored Jun 21, 2010
  
  a28c8cf6
- Fixed bug where MonteCarloBarostat would leave molecules seeming to be outside... · 7bf52862
  Peter Eastman authored Jun 21, 2010
```
Fixed bug where MonteCarloBarostat would leave molecules seeming to be outside the first periodic box
```
  7bf52862
- Bug fix · 870fff2a
  Peter Eastman authored Jun 21, 2010
  
  870fff2a
- Long range dispersion correction is enabled by default · dd1a959b
  Peter Eastman authored Jun 21, 2010
  
  dd1a959b