From: Dhiraj Srivastava (dhirajks_at_gmail.com)
Date: Sun Oct 08 2006 - 23:36:41 CDT
also i am planning my simulation as first minimizing and equilibrating the
system with constraint on and then constraint off. is this the correct
sequence or should i first minimize and equilibrate the system with
constraint off, then constraint on and then again constraint off.
On 10/8/06, Dhiraj Srivastava <dhirajks_at_gmail.com> wrote:
> Hi All
> I want to keep the position of my protein atom fixed while
> equilibrating the system. for that i am planning to use following script.
> * #constraints
> constraints on
> consref protein_only.coor
> conskfile protein_cons.pdb
> conskcol X *
> how should i make the "consref" and "conskfile". i am thinking of setting
> the occupancy of protein atoms 1 for "conskfile". is it correct? then what
> should be the "consref" file.
> Dhiraj Kumar Srivastava
> Department of Chemistry
> University of Missouri-Columbia
> MO, 65211
-- Dhiraj Kumar Srivastava Department of Chemistry University of Missouri-Columbia MO, 65211 Ph. no. 001-573-639-0153
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