QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

Abstract
We present QMMMW, a new program aimed at performing Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics. The package operates as a wrapper that patches PWscf code included in the Quantum ESPRESSO  distribution and LAMMPS Molecular Dynamics Simulator. It is designed with a paradigm based on three guidelines: (i) minimal amount of modifications on the parent codes, (ii) flexibility and computational efficiency of the communication layer and (iii) accuracy of the Hamiltonian describ...

Title of program: QMMMW
Catalogue Id: AEWS_v1_0

Nature of problem
Calculation of the hybrid quantum mechanics / molecular mechanics of molecular systems.

Versions of this program held in the CPC repository in Mendeley Data
AEWS_v1_0; QMMMW; 10.1016/j.cpc.2015.04.024