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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 50, 1983 - Issue 5
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Original Articles

Constant pressure molecular dynamics for molecular systems

Shuichi Nosé Chemistry Division, National Research Council Canada, Ottawa, Ontario, K1A 0R6, Canada
&
M.L. Klein Chemistry Division, National Research Council Canada, Ottawa, Ontario, K1A 0R6, Canada
Pages 1055-1076 | Received 29 Apr 1983, Accepted 15 Jul 1983, Published online: 23 Aug 2006
 
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Abstract

Technical aspects of the constant pressure molecular dynamics (MD) method proposed by Andersen and extended by Parrinello and Rahman to allow changes in the shape of the MD cell are discussed. The new MD method is extended to treat molecular systems and to include long range charge-charge interactions.

Results on the conservation laws, the frequency of oscillation of the MD cell, and the equations which constrain the shape of the MD cell are also given. An additional constraint is introduced to stop the superfluous MD cell rotation which would otherwise complicate the analysis of crystal structures. The method is illustrated by examining the behaviour of solid nitrogen at high pressure.

Issued as N.R.C.C. No. 22766.

Issued as N.R.C.C. No. 22766.

Notes

Issued as N.R.C.C. No. 22766.

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