- 01 Oct, 2014 2 commits
-
-
kyleabeauchamp authored
-
Kyle Beauchamp authored
-
- 23 Sep, 2014 1 commit
-
-
Robert McGibbon authored
-
- 18 Sep, 2014 1 commit
-
-
peastman authored
-
- 17 Sep, 2014 2 commits
-
-
Jason Swails authored
-
Jason Swails authored
parameter set.
-
- 08 Sep, 2014 1 commit
-
-
peastman authored
-
- 02 Sep, 2014 1 commit
-
-
peastman authored
-
- 29 Aug, 2014 1 commit
-
-
peastman authored
-
- 26 Aug, 2014 2 commits
-
-
Kevin Dalton authored
Changes to be committed: modified: checkpointreporter.py there is a small typo in checkpointreporter.py in openmm. line 81 has: self._own_handle = true instead of True.
-
peastman authored
-
- 22 Aug, 2014 1 commit
-
-
Jason Swails authored
-
- 20 Aug, 2014 1 commit
-
-
Jason Swails authored
-
- 16 Aug, 2014 1 commit
-
-
Jason Swails authored
-
- 10 Aug, 2014 1 commit
-
-
Jason Swails authored
terms of supporting PSF files that don't really conform to the "standard" way that CHARMM prints them. The downside is that it relies on ! comment tags which I think are comments for CHARMM. However, the use of !NATOM and !NBOND and other tags seem to be _much_ more conserved than the general format of the PSF file across different dialects of PSFs. So the current approach should be more flexible.
-
- 09 Aug, 2014 1 commit
-
-
Jason Swails authored
the same format as the rest of the CHARMM stream files I've seen.
-
- 07 Aug, 2014 1 commit
-
-
peastman authored
-
- 01 Aug, 2014 1 commit
-
-
peastman authored
-
- 23 Jul, 2014 1 commit
-
-
peastman authored
-
- 21 Jul, 2014 4 commits
-
-
Jason Swails authored
-
peastman authored
-
Jason Swails authored
-
Jason Swails authored
simtk.openmm.app namespace to allow users to filter that warning out if they want to.
-
- 18 Jul, 2014 4 commits
-
-
Jason Swails authored
-
Jason Swails authored
single parameter.
-
Jason Swails authored
-
Jason Swails authored
-
- 17 Jul, 2014 3 commits
-
-
Jason Swails authored
-
Jason Swails authored
-
Jason Swails authored
-
- 16 Jul, 2014 3 commits
-
-
Jason Swails authored
necessitated creating a Copy method to do that on TabulatedFunction classes.
-
peastman authored
-
Jason Swails authored
- Convert coordinates, velocities, and box vectors into Vec3 objects to avoid a subtle bug in the units module with respect to silently modifying mutable collections in-place when converting to a new set of units.
-
- 15 Jul, 2014 2 commits
- 14 Jul, 2014 4 commits
-
-
Jason Swails authored
added.
-
Jason Swails authored
correction by default. Then add a test for using the long-range correction and _not_ using the long-range correction. Comment out the test using the long-range correction since it currently segfaults. When the fix for the segfault is added, this test can be reinstated (but the energy has to be updated) This change in default makes it consistent with the default behavior for the classical NonbondedForce, and I would have set that as the default to begin with if I had known it was supposed to work.
-
peastman authored
-
peastman authored
-
- 11 Jul, 2014 1 commit
-
-
Jason Swails authored
-