Fernando Mattio wrote:
Dear all,
I have performed simulations in which my reference pressure and
reference temperature values were 1 bar and 263 K. I don´t have many
knowledges about the Tau_t and Tau_p values, so I performed many
simulations to evaluate these parameter in my system, in order to get
pressure and temperature close to these values. I observed in the forum
that most users uses as standard tau_t = 0,1 and tau_p = 1,0, but the
values that I obtain in my case are far away from the reference ones
when I use these "standard" values.
I made tests with tau_p = 1, and tau_t I varied from 0,500 until 0,001.
Only close to 0,005 I have pressure and temperature close to the
reference values. But I don´t know if it is all right to work with so
low values for tau_t. Does anybody has experience with such low values?
What would be the consequences by using these values?
Thank you once more for your attention,
Best regards,
Fernando Mattio
I suggest you read the original paper:
@Article{Berendsen84,
author = "H. J. C. Berendsen and J. P. M. Postma and
A. Di{N}ola and J. R. Haak",
title = "Molecular dynamics with coupling to an external
bath",
journal = "J. Chem. Phys.",
year = "1984",
volume = "81",
pages = "3684--3690",
}
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David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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