VMD-L Mailing List

From: Axel Kohlmeyer (axel.kohlmeyer_at_theochem.ruhr-uni-bochum.de)
Date: Wed Mar 31 2004 - 14:12:51 CST

On Wed, 31 Mar 2004, CHAUMONT Alain wrote:

AC> Hi all,
AC> I want to make a cumulated view of the last 200 ps of the first solvation
AC> shell around molecule. The problems is as my molecule diffuses through the
AC> simulation box I can't have a centered view of the molecule.
AC>
AC> My question is, does anyone know you to fix the view on a given atom so one
AC> can have a dynamic view of the first solvation shell.

hi,

please have a look at
<http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-vmd/part4.html#chap6_sect2>

with a little bit of tinkering you may get what you want.

axel kohlmeyer.

AC>
AC> Thanks a lot
AC>
AC>
AC> CHAUMONT Alain
AC> Laboratoire MSM
AC> chaumont_at_chimie.u-strasbg.fr
AC>
AC> 

-- 
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Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer_at_rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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