----- Forwarded Message -----
From: mohammad agha <mra...@yahoo.com>
To: "gmx-users@gromacs.org" <gmx-users@gromacs.org>
Sent: Tuesday, January 31, 2012 11:56 AM
Subject: g_rdf
Dear Prof.
I am confused about generation a radial density graph (density vs distance from
center of mass), I know that I should use g_rdf. Then I count the number of
atoms in the shells around the COM of special group by " trjorder -com -nshell
-r " , next I use from this formula for compute the density:
density = (dN/4*pi*dr*r^2)*g(r), where dN, dr, r and g(r) are the number of
atoms in each shell, wide of shell, radius of COM of special group, and
averaged RDF in each shell, respectively.
While the plot of g(r) is consistent with published previous results but
density has not consistence with them, I think that I am wrong in compute the
density.
Please help me.
Best Regards
Sara
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists