How to fix atoms during minimization?

From: Anirban Ghosh (
Date: Wed Nov 19 2008 - 08:06:29 CST


I want to do a minimization of my system by fixing the protein and
allowing only the water molecules to move adjust. For this what parameters
should I mention in my configuration script and with what values. Should I
use the "conskfile & conshcol" OR "fixedAtomsFile & fixedAtomsCol" in the
script? Any suggestion is welcome. Thanks.


Anirban Ghosh
Grade Based Engineer
Bioinformatics Team
Scientific & Engineering Computing Group
Centre for Development of Advanced Computing
Pune, India

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