schrodinger.application.matsci.msminimize module¶
Utilities for minimizing structures
Copyright Schrodinger, LLC. All rights reserved.
- schrodinger.application.matsci.msminimize.create_minimizer_if_needed(mizer=None, **kwargs)¶
Context manager that allows creating a new minimizer or reusing an existing one.
Creating a new minimizer is expensive (~1 - 1.5 seconds) relative to actually minimizing most structures (0.005 - 1.0s), so re-using an existing minimizer may considerably speed up workflows.
Additional keyword arguments are passed on to the newly created Minimizer, or ignored if mizer is passed in.
- Parameters
mizer (minimize.Minimizer) – An existing minimizer to use
- Ytype
minimize.Minimizer
- Yield
A forcefield minimizer