[gmx-users] 2nd Virial coefficient and Hydrophobic moment Calculation

[David van der Spoel]

Naser, Md Abu wrote:
> Hi GMX user,
> 
> Is there anyway I can calculate 2nd virial coefficient and hydrophobic 
> moment using gromacs?
> I guess 2nd virial coefficient calculated somewhere in the gromacs.
> 
> Thanking you,
>
2nd virial: people use scripts that generate different orientations and 
distances and then compute it from there. Alternative would be to do gas 
sims at different T and measure the deviation from the ideal gas law.

hydrophobic moment: don't know. what is that again?

-- 
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://folding.bmc.uu.se
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