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Stochastic boundary conditions for molecular dynamics simulations of ST2 water

✍ Scribed by Axel Brünger; Charles L. Brooks III; Martin Karplus

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
550 KB
Volume
105
Category
Article
ISSN
0009-2614

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✦ Synopsis

The deformable stochastic boundary method developed previously for &eating simple hquids without periodic bounky conditions., is extended to the ST:! model of water. The method is illustrated by a molecular dynamics simulation of a sphere containing 98 water molecules. Comparison with the results of the periodic boundary simulation by StiUinger and Rahman shows very good agreement for structural and dynamic properties. Molecular dynamics simulations have provided important insights into the details of condensed phase chemical dynamics [ 1). More recently, the application of molecular dynamics to proteins has opened the way for understanding the relation between structure, dynamics and function in these molecules [24].

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