GitLab

parameter set.

 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.

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.

the same format as the rest of the CHARMM stream files I've seen.

simtk.openmm.app namespace to allow users to filter that warning out if they
want to.

single parameter.

necessitated creating a Copy method to do that on TabulatedFunction classes.

- 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.

Depressing compromise to make the ordering of atoms in improper torsions as consistent as possible with both AMBER and CHARMM

added.