polymerist.mdtools.openfftools.solvation.packing

For packing solvents into Topology boxes using packmol

Attributes

LOGGER

Functions

pack_topology_with_solvent(→ openff.toolkit.Topology)

Pack a Topology with a given solvent molecule to a given box size with desired density

Module Contents

polymerist.mdtools.openfftools.solvation.packing.LOGGER

polymerist.mdtools.openfftools.solvation.packing.pack_topology_with_solvent(offtop: openff.toolkit.Topology, solvent: openff.toolkit.Molecule, box_vecs: polymerist.mdtools.openfftools.boxvectors.VectorQuantity | polymerist.mdtools.openfftools.boxvectors.BoxVectorsQuantity, density: openmm.unit.Quantity, **kwargs) → openff.toolkit.Topology

Pack a Topology with a given solvent molecule to a given box size with desired density The dimensions of the desired box_dimensions