Molecular dynamics at a constant pH

John E. Mertz, B. Montgomery Pettitt

Research output: Contribution to journalArticle

44 Scopus citations

Abstract

The dynamic equilibrium that exists in a chemically reacting system can be simulated using classical me chanics if the appropriate statistical mechanical ensem ble is chosen. This paper describes a general method that makes it possible to simulate this equilibrium in a simple chemical reaction through the use of a recently developed grand canonical molecular dynamics method. After a brief description of the method, an example calculation is performed that simulates the acid-base equilibrium between acetic acid and water. The computational demands of this application are discussed along with a description of a new MPP algo rithmic approach to this application.

Original languageEnglish (US)
Pages (from-to)47-53
Number of pages7
JournalInternational Journal of High Performance Computing Applications
Volume8
Issue number1
DOIs
StatePublished - Mar 1994
Externally publishedYes

ASJC Scopus subject areas

  • Software
  • Theoretical Computer Science
  • Hardware and Architecture

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