Molecular dynamics at a constant pH

John E. Mertz, Bernard Pettitt

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

The dynamic equilibrium that exists in a chemically reacting system can be simulated using classical mechanics if the appropriate statistical mechanical ensemble 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 algorithmic approach to this application.

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

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Molecular Dynamics
Molecular dynamics
Acetic acid
Chemical reactions
Mechanics
Classical Mechanics
Chemical Reaction
Ensemble
Water
Acid-Base Equilibrium

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Molecular dynamics at a constant pH. / Mertz, John E.; Pettitt, Bernard.

In: International Journal of Supercomputer Applications and High Performance Computing, Vol. 8, No. 1, 03.1994, p. 47-53.

Research output: Contribution to journalArticle

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