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

Published: 01-01-2015| Version 1 | DOI: 10.17632/3vczb7hhzk.1
Changru Ma,
Layla Martin-Samos,
Stefano Fabris,
Alessandro Laio,
Simone Piccinin


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