GitLab

Improve warning messages coming from the CHARMM parsers.

small typo in checkpointreporter.py true --> True

 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.

Updates to documentation for 6.1

Docs start chapter on any page

avoid syntax error if tabulated function min is negative

Fixed bug in getInducedDipoles()

Fix Python3 compatibility with the CHARMM parsers

More informative error messages for Context::getParameter() and setParameter()

Updated Context::getParameter() and Context::setParameter() error messages to also print name of incorrect parameter to aid debugging.

Fixed uninitialized memory error when using multiple GPUs

Fixed an overly strict test case

Avoid integer overflow when dealing with very large systems

Fix charmm psf

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.

Fixed compilation errors on Windows

Fixed compilation error on some compilers

Fixes to documentation