[gmx-users] Heat Flux and Lambda

[David van der Spoel]

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.
> Husargatan 3, Box 596,          75124 Uppsala, Sweden
> phone:  46 18 471 4205          fax: 46 18 511 755
> spoel at xray.bmc.uu.se <mailto:spoel at xray.bmc.uu.se>    spoel at gromacs.org 
> <mailto:spoel at gromacs.org>   http://folding.bmc.uu.se 
> <http://folding.bmc.uu.se/>
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-- 
David.
________________________________________________________________________
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
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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