This package implements forces and dynamics for the QM/MM/PME method described by John Pederson and Professor Jesse McDaniel:
DOI:10.1063/5.00xxxxx
This software depends on OpenMM, Psi4, ASE, and NumPy.
Any python run file should include this directory in its path in order to use this software. Required input files include PDB, topology XML, and forcefield XML for the OpenMM interface. All other options may be passed as options in the instantiation of the OpenMMInterface, Psi4Interface, and QMMMEnvironment objects.
Shahriar Khan Jesse McDaniel John Pederson