[gmx-users] Lipari-Szabo analysis

[David van der Spoel]

On Mon, 2005-01-10 at 15:42 +0300, Yegor Smurnyy wrote:
> Hello,
> 
> Can I somehow use Gromacs tools for a  calculation of Lipari-Szabo
> order parameters from a trajectory ? Has anybody a relevant experience ?
> 
> Actually, I just need a kind of a dipole autocorrelation function...
> (g_dipoles ?)
Yes, it's in there.

g_dipoles -h

then g_dipoles -c -P 2
and some more flags
> 
> Thanks.
> 
> 
> 
-- 
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
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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