[gmx-users] Help:A question about simulation of NPT System
spoel at xray.bmc.uu.se
Tue Nov 19 07:39:55 CET 2002
On Tue, 2002-11-19 at 04:02, pqchen at eyou.com wrote:
> Dear All,
> Recently I want to perform molecular dynamic simulation of in a CCl4
> solvents box.The simultaions I performed will be in the
> isothermal-bsobaric(NPT) ensemble at 298K and 1 atm.
> I want to ask how to defined the tau-temperature(Temperature coupling) and
> tau-pressure(Pressure coupling).Is tau-temperature=0.1 reliable?which value is
> the tau-pressure I could use.
tau_p = 1 ps is ok in most cases for isotropic scaling.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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