qmmmrebind.parameterize.MergeHostGuestTopology

class qmmmrebind.parameterize.MergeHostGuestTopology(host_prmtop, guest_prmtop, host_inpcrd, guest_inpcrd, system_prmtop, system_inpcrd)

A class used to merge the host and guest topology and coordinate files.

…

Variables

• host_prmtop (str) – Topology file of the receptor.

• guest_prmtop (str) – Topology file of the ligand.

• host_inpcrd (str) – Coordinate file of the receptor.

• guest_inpcrd (str) – Coordinate file of the ligand.

• system_prmtop (str) – Topology file of the receptor - ligand complex.

• system_inpcrd (str) – Coordinate file of the receptor - ligand complex.

__init__(host_prmtop, guest_prmtop, host_inpcrd, guest_inpcrd, system_prmtop, system_inpcrd)

Methods

__init__(host_prmtop, guest_prmtop, ...)
merge_topology_files()	Merge the host and guest topology and coordinate files.