Andy Shelley wrote:
David,
I looked up the euqation for the Nose-Hoover thermostat and don't
understand where lambda comes from and how to use the number of
degreees of freedom to determine the heat flux of a group. Could you
explain some more?
Aha, this only works for Berendsen I would think.
Thanks,
Andy
> I have been reading through the mailing list and have read some
> discussion that heat flux can be indicated by the value of lambda. Can I
> calculate the amount of heat flux from the lambda value?
In principle yes. Look up the equation for the temperature coupling. You
will need to know the number of degrees of freedom as printed in md.log
file.
>
> Thanks,
> Andy Shelley
>
>
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David.
________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
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phone: 46 18 471 4205 fax: 46 18 511 755
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________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
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
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