Hi,
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:
&cntrl
...
nmropt=1,
ntr=1,
&end
&wt type='REST', istep1=0, istep2=50000, value1=1.0, value2=0,
&end
&wt type='END' &end
DISANG=dummy
restrain all CA
10
FIND
CA * * *
SEARCH
RES 1 999
END
END
Any suggestions how to solve this sort of problem?
Thanks a lot!
Raik
PS: It seems, the email address given on the amber web site doesn't
work.. (amber_at_heimdal.ucsf.edu) or was my first mail kicked out by some
spam filter?
=====================================================
Raik Grünberg | Bioinformatique Structurale
| Institut Pasteur
| 25-28 rue du docteur Roux
raik_at_pasteur.fr | 75015 Paris
Tel: +33/1.45.68.87.37 | France
-----------------------------------------------------
http://www.raiks.de/contact.html
=====================================================
Received on Sun Aug 05 2001 - 02:48:28 PDT
