Current inputs can come from mbuild, parmed or openmm topologies + an xml file.
By default Forcefield.apply() yields a parmed structure but for users interested in running in OpenMM we can also easily break out earlier. This needs to be tidied up a bit and properly documented.
Current inputs can come from mbuild, parmed or openmm topologies + an xml file.
By default
Forcefield.apply()yields a parmed structure but for users interested in running in OpenMM we can also easily break out earlier. This needs to be tidied up a bit and properly documented.