Closed umesh-timalsina closed 2 years ago
This PR introduces AtomTypingRulesProvider, which is a data storage python class, holding only the information necessary for atomtyping engine to run. This is one of the many steps necessary to remove the dependecy on openmm we currently have.
AtomTypingRulesProvider
openmm
PR Summary:
This PR introduces
AtomTypingRulesProvider
, which is a data storage python class, holding only the information necessary for atomtyping engine to run. This is one of the many steps necessary to remove the dependecy onopenmm
we currently have.