Hoover <i>NPT</i> dynamics for systems varying in shape and size
Simone Melchionnaa Dipartimento di Fisica , Università ‘La Sapienza’ , Piazzale Aldo Moro, 2, 00185 , Roma , ItalyGiovanni Ciccottib Centre Européen de Calcul Atomique et Moléculaire , Université Paris-Sud , Bâtiment 506, 91405 , Orsay , FranceBrad Lee Holiand Los Alamos National Laboratory , Los Alamos , New Mexico , 87545 , USA
1993en
ABI
Annotatsiya
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.
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