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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 48, 1983 - Issue 5
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Original Articles

Virial-bias Monte Carlo methods

Efficient sampling in the (T, P, N) ensemble

Pages 1075-1082 | Received 05 Aug 1982, Accepted 25 Oct 1982, Published online: 22 Aug 2006
 

Abstract

A new sampling technique is proposed for the isothermal-isobaric (T, P, N) ensemble Monte Carlo computer simulation. The new method selects the volume perturbations by using the partial derivative of the volume with respect to the internal energy. Test calculations on the Lennard-Jones fluid show significant improvements over the conventionally used method.

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