Hoover NPT dynamics for systems varying in shape and size
- 20 February 1993
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 78 (3), 533-544
- https://doi.org/10.1080/00268979300100371
Abstract
In this paper we write down equations of motion (following the approach pioneered by Hoover) for an exact isothermal-isobaric molecular dynamics simulation, and we extend them to multiple thermostating rates, to a shape-varying cell and to molecular systems, coherently with the previous ‘extended system method’. An integration scheme is proposed together with a numerical illustration of the method.Keywords
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