[gmx-users] Heat Flux and Lambda

Andy Shelley robert.shelley at gmail.com
Fri Oct 3 22:00:57 CEST 2008


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?


> 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
> Thanks,
> Andy Shelley
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David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
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