๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Hybrid Monte Carlo simulations theory and initial comparison with molecular dynamics

โœ Scribed by A. Brass; B. J. Pendleton; Y. Chen; B. Robson

Publisher
Wiley (John Wiley & Sons)
Year
1993
Tongue
English
Weight
779 KB
Volume
33
Category
Article
ISSN
0006-3525

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โœฆ Synopsis

Abstract

A formal partially dynamical approach to ergodic sampling, hybrid Monte Carlo, has been adapted for the first time from its proven application in quantum chromodynamics to realistic molecular systems. A series of simulations of pancreatic trypsin inhibitor were run using temperatureโ€rescaled molecular dynamics and hybrid Monte Carlo. It was found that simulations run using hybrid Monte Carlo equilibrated an order of magnitude faster than those run using temperatureโ€rescaled molecular dynamics. Certain aspects of improved performance obtained using hybrid Monte Carlo are probably due to the increased efficiency with which this algorithm explores phase space. To discuss this we introduce the notion of โ€œtrajectory stiffnessโ€. ยฉ 1993 John Wiley & Sons, Inc.

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