varying cartesian restraint

From: Raik Grunberg <>
Date: Sun 5 Aug 2001 11:48:28 +0200 (CEST)


I am trying to run a MD equilibration with the CA atoms restrained to
their original position. I wanted to gradually remove this restraint in
the course of the simulation. However, sander obviously does not apply my
weight-change to the force constant of the CA restraint. The restraint is
defined as Group input at the end of the input file:


 &wt type='REST', istep1=0, istep2=50000, value1=1.0, value2=0,
 &wt type='END' &end

restrain all CA
CA * * *
RES 1 999

Any suggestions how to solve this sort of problem?

Thanks a lot!

PS: It seems, the email address given on the amber web site doesn't
work.. ( or was my first mail kicked out by some
spam filter?

Raik Grünberg | Bioinformatique Structurale
                        | Institut Pasteur
                        | 25-28 rue du docteur Roux | 75015 Paris
Tel: +33/ | France
Received on Sun Aug 05 2001 - 02:48:28 PDT
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