title: Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling.
abstract: We report an enhanced sampling technique that allows to reach the multi-nanosecond timescale in quantum mechanics/molecular mechanics molecular dynamics simulations. The proposed technique, called horsetail sampling, is a specific type of multiple molecular dynamics approach exhibiting high parallel efficiency. It couples a main simulation with a large number of shorter trajectories launched on independent processors at periodic time intervals. The technique is applied to study hydrogen peroxide at the water liquid-vapor interface, a system of considerable atmospheric relevance. A total simulation time of a little more than 6 ns has been attained for a total CPU time of 5.1 years representing only about 20 days of wall-clock time. The discussion of the results highlights the strong influence of the solvation effects at the interface on the structure and the electronic properties of the solute. © 2017 Wiley Periodicals, Inc.
authors.affiliation: SRSMC, Faculté des Sciences et Technologies, University of Lorraine, CNRS, BP 70236, 54506 Vandoeuvre-lès-Nancy, France.
authors.forename: Marilia T C
authors.initials: MT
authors.lastname: Martins-Costa
authors.affiliation: SRSMC, Faculté des Sciences et Technologies, University of Lorraine, CNRS, BP 70236, 54506 Vandoeuvre-lès-Nancy, France.
authors.forename: Manuel F
authors.identifier: 0000-0002-2784-6319
authors.initials: MF
authors.lastname: Ruiz-López
keywords: QM/MM simulations; aqueous interfaces; hydrogen peroxide; multiple molecular dynamics; sampling techniques