[gmx-users] Gromacs and tranport coefficients

[David]

On Fri, 2003-11-07 at 17:34, Lianqing Zheng wrote:
> Dear Gromacs pals:
> 
> I know Gromacs can calculate self-diffusion coefficient, how about
> viscosity and thermal conductivity? Thanks.
viscosity from energy file (pressure tensor) is very nosiy
or from special simulations (see Hess, JCP 116 (2002) p. 209
and Wensink, JCP 119 (2003) p. 7308).

How does one compute thermal conductivity?
> 
> Lianqing
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. 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
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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