[gmx-users] Help:A question about simulation of NPT System

[David]

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.


-- 
Groeten, David.
________________________________________________________________________
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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