[gmx-users] number of solvent molecule

Erik Marklund erikm at xray.bmc.uu.se
Tue Nov 28 09:43:31 CET 2006


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/
> I LOVE KOLKATA
> 
> Send instant messages to your online friends http://uk.messenger.yahoo.com 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
-- 
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




More information about the gromacs.org_gmx-users mailing list