Subject: large Discover history files due to water molecules

From: Ute Platzer <[email-masked]>
Date: Mon, 22 May 2000 09:00:35 -0700

Hello, 

I've got a problem with analyzing data gathered during a MD simulation
with Discover and InsightII (a protein solvated in Water, about 16000
atoms). The .his file, where the trajectory data is stored, is huge
(more then 1 Gb) because the coordinates of water molecules are stored
also. When I try to load the trajectory into InsightII, the program
chrashes because of insufficient memory. As I'm only interested in the
coordinates of the protein itself I wondered wether there is a
possibility to tell Discover not to save the water molecule coordinates
in the trajectory file. 
I'd be happy if someone could help me.

Ute

------------------------------------
Ute Platzer
Molecular Biophysics Department
DKFZ (German Cancer Research Center) Heidelberg, Germany
mailto:[email-masked]