[gmx-users] number of solvent molecule

[Erik Marklund]

Come to think of it, you can even skip the -contact flag if you feel
like it. In any case, g_hbond is probably the way to go. Have a look at
its documentation.

/Erik

On Tue, 2006-11-28 at 09:43 +0100, Erik Marklund wrote:
> 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 
> > Mobile :1-805-637-7995
> > E-mail:chiradip75 at yahoo.co.uk 
> >        cchatterjee at chem.ucsb.edu 
> > Home Page: www.chem.ucsb.edu/~cchatterjee/ 
> > Group home page : www.chem.ucsb.edu/~gerig/
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> > 
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-- 
Erik Marklund, PhD Student, Molecular Biopcysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone: +46 18 471 4537          fax: +46 18 511 755
erikm at xray.bmc.uu.se