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[Licence| Download | New Version Template] aews_v1_0.tar.gz(118805 Kbytes)
Manuscript Title: QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS
Authors: Changru Ma, Layla Martin-Samos, Stefano Fabris, Alessandro Laio, Simone Piccinin
Program title: QMMMW
Catalogue identifier: AEWS_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 195(2015)191
Programming language: Python, C and Fortran95.
Computer: All Linux based workstations and parallel supercomputers.
Operating system: GNU/Linux.
Keywords: Quantum mechanics, Molecular mechanics, QM/MM methods, Condensed-phase Simulations.
Classification: 3, 7.7, 16.1, 23.

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

Solution method:
With the current patches QMMMW allows the performance of QM/MM simulations with mechanical coupling (i.e. classical point charge based, QM and the MM system interacts electrostatically only at the classical level.) and electrostatic coupling according to the scheme proposed by Laio, VandeVondele and Rothlisberger, J. Chem. Phys. 116, 6941 (2002).

Only coded for orthorhombic cell. The interactions coupling QM and MM degrees of freedom can't be bonded. The QM region can only be modeled with PWscf.

Unusual features:
Minimal amount of modifications to the parent codes. Flexibility and computational efficiency of the communication layer. Accuracy of the Hamiltonian describing the interaction between the QM and MM subsystems.

Additional comments:
Relevant versions of ESPRESSO and LAMMPS are included in the distribution file and in the number of lines and number of bytes shown.

Running time:
From a few minutes for small molecules on serial machines up to many hours on multiple processors for complex nanosystems with hundreds of atoms.