GitLab

the barostats and andersen thermostat.

the System. The System inspects all of its forces and calls
usePeriodicBoundaryConditions -- it reports 'true' if at least one of its Forces
returns 'true' for usesPeriodicBoundaryConditions.

The default Force implementation is to raise an exception (NotImplementedError).
The System implementation will return true if at least one of its Forces returns
'true' for usesPeriodicBoundaryConditions, _regardless_ of whether or not one or
more of the forces does not implement the method. If at least one of the forces
does not implement usesPeriodicBoundaryConditions and all forces return false,
an OpenMMException is thrown.

Renamed methods for dealing with TabulatedFunctions to avoid problems in wrapper APIs.  Also fixed a few bugs.

Use a consistent (and more accurate) value for electric constant everywhere.  Also cleaned up handling of constants and units in various places.

Redesigned CustomNonbondedForce to eliminate combining rules and allow the expression to directly use parameters for individual particles.