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Molecular Dynamics At a Constant pH

CRAY RESEARCH, INC. 655E LONE OAK DRIVE EAGAN, MINNESOTA 55121

B. Montgomery Pettitt

DEPT. OF CHEMISTRY UNIVERSITY OF HOUSTON HOUSTON, TEXAS 77204-5641

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.

International Journal of High Performance Computing Applications, Vol. 8, No. 1, 47-53 (1994)
DOI: 10.1177/109434209400800106


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