Using novel variable transformations to enhance conformational sampling in molecular dynamics

Zhongwei Zhu, Mark E. Tuckerman, Shane O. Samuelson, Glenn J. Martyna

Research output: Contribution to journalArticle

Abstract

A novel method was introduced to enhancing conformational sampling simulations of complex molecular systems. The reference potential spatial warping algorithm-molecular dynamics (REPSWA-MD) smoothed a rough potential energy surface through a nonlinear variable transformation. Results demonstrated a dramatic improvement in the rate of barrier crossing events and the number of statistically independent conformations.

Original languageEnglish (US)
Article number100201
Pages (from-to)1002011-1002014
Number of pages4
JournalPhysical Review Letters
Volume88
Issue number10
StatePublished - Mar 11 2002

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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  • Cite this

    Zhu, Z., Tuckerman, M. E., Samuelson, S. O., & Martyna, G. J. (2002). Using novel variable transformations to enhance conformational sampling in molecular dynamics. Physical Review Letters, 88(10), 1002011-1002014. [100201].