Subject: Fw: Movment of fixed atom during minimization

From: "ilanit" <[email-masked]>
Date: Fri, 25 Apr 2003 11:39:15 +0200

Hi,

I am studying a problem of protein-DNA binding in the presence of 
(neutralizing) Sodium ions, running MD with  DISCOVER/Accelrys. 
I fixed (with the "FIX" command) the heavy atoms including the Na,
they are all listed in the output file under "fixed atom list". But -
All Sodium ions moved during the run while all the other heavies
remained fiex.
Has anyone experienced a similar problem ? 

Thanks for ideas and for your help,

Ilanit Mymoni
Molecular Modeling Lab
Dept. of Medicinal Chemistry
The Hebrew University of Jerusalem