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Quasi-boundary based on exchange symmetry theory for multilevel simulations

Shiga, Motoyuki and Masia, Marco (2014) Quasi-boundary based on exchange symmetry theory for multilevel simulations. Molecular Simulation (in press). ISSN 0892-7022. eISSN 1029-0435. Article.

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DOI: 10.1080/08927022.2014.938068

Abstract

In this contribution we propose a novel method (QUEST) which enables the simulation of diffusive systems through quantum mechanical/molecular mechanical (QM/MM) molecular dynamics. The method is an evolution of boundary based on exchange symmetry theory (BEST), an approach based on imposing a bias potential to hinder exchanges between QM and MM particles. This new method corrects for the main shortcoming of BEST, namely that only static properties could be studied, as the dynamics was disrupted. With Quasi-BEST (QUEST) the dynamics is still preserved, albeit at some additional cost in the computation of energy and forces as they are needed for the exchanged configurations between QM and MM particles. Here we describe the theoretical basis of QUEST, and we present the results on a small toy system.

Item Type:Article
ID Code:10055
Status:In Press
Refereed:Yes
Uncontrolled Keywords:QUEST, molecular dynamics, exchange symmetry
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01-a Nuovi Dipartimenti dal 2012 > Chimica e Farmacia
Publisher:Taylor & Francis
ISSN:0892-7022
eISSN:1029-0435
Deposited On:15 Sep 2014 10:06

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