[gmx-users] number of solvent molecule

[Erik Marklund]

g_hbond -contact. But then again, that's my answer to everything :-)

Oh, and use (one of) the latest versions of gromacs, otherwise the
-contact option might not work properly.

/Erik

On Mon, 2006-11-27 at 21:14 +0000, chiradip chatterjee wrote:
> Hi gmxusers,
> I am a new user of gromacs. I completed a MD run of my
> protein in a solvent box.
> Now I want to calculate the number of solvent
> molecules (molecules/cc) present arround a shell of
> 0.6nm from my protein (or sidechains).
> Please help me.
> Thanks in advance
> Chiradip Chatterjee
> 
> Chiradip Chatterjee 
> Post Doctoral Research Associate 
> Department of Chemistry and Biochemistry 
> University of California, Santa Barabara 
> USA
> Phone:1-805-6859381 
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> E-mail:chiradip75 at yahoo.co.uk 
>        cchatterjee at chem.ucsb.edu 
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-- 
Erik Marklund, PhD Student, Molecular Biopcysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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