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.
HOOVER NPT DYNAMICS FOR SYSTEMS VARYING IN SHAPE AND SIZE / Simone, Melchionna; Ciccotti, Giovanni; B. L., Holian. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - 78:3(1993), pp. 533-544. [10.1080/00268979300100371]
HOOVER NPT DYNAMICS FOR SYSTEMS VARYING IN SHAPE AND SIZE
CICCOTTI, Giovanni;
1993
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.File allegati a questo prodotto
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