Implementation of accelerated molecular dynamics in NAMD

Abstract

Accelerated molecular dynamics (aMD) is an enhanced sampling method that improves the conformational space sampling by reducing energy barriers separating different states of a system. Here, we present the implementation of aMD in the parallel simulation program NAMD. We show that aMD simulations performed with NAMD have only a small overhead compared with classical MD simulations. Through example applications to the alanine dipeptide, we discuss the choice of acceleration parameters, the interpretation of aMD results, as well as the advantages and limitations of the aMD method. © 2011 IOP Publishing Ltd.