GitLab

Make element basically immutable

correct list of modules (the existing list was for the ParmEd implementation
which separated out the OpenMM integration so not having it was not fatal).

Add a test case and example for running with CHARMM files.

Currently gives exactly the same energy as the same files passed through chamber
(which, in turn, was validated to machine precision against CHARMM itself).

Disable OpenCL platform on known-buggy macs

units on getPMEParameters

Change API reference links to 6.0

Fix broken Python wrappers

A previous commit had changed OpenMM_headers.i to OpenMMSwigHeaders.i without changing the corresponding include statement in OpenMM.i.

from all .cpp and .h files.

Fixed a compilation error in C wrappers

Install SWIG interface definition to the include directory, so outside plugins can use it when building their Python APIs

Install SWIG interface definition to the include directory, so outside plugins can use it when building their Python APIs

Exposed getMolecules() in the public API

Added step limit for LocalEnergyMinimizer in Modeller.addHydrogens() to fix hangs on bad structures

Added step limit for LocalEnergyMinimizer in Modeller.addHydrogens() to prevent hangs with bad structures.

Add CheckpointReporter

Fixed some bugs in addExtraParticles() that affect the CHARMM polarizable force field

Fixed a potential divide by zero