AMBER: Restraint of atoms during minimization

From: L Jin <s0344557.sms.ed.ac.uk>
Date: Tue, 22 Feb 2005 16:17:05 +0000

Dear AMBER users,

I am using AMBER7 and trying to run restraint minimization with the following
input file so that I can fix the five atoms which defined two dihedral angles.
I used the initial structure coordinate file as the reference for the
restraint. But when I checked the ouput structure, the dihedral angles, which
are supposed to be fixed, actually changed. Did I do something wrong or not
successfully define the restraint? Could anybody give me some suggestions? Many
thanks in advance.

Minimization with sander (Amber7)
 &cntrl
  imin = 1, maxcyc = 50000, drms = 0.0005, ntb = 0,
  ntpr = 100, cut = 999., ncyc = 1000, ntr=1,
 &end
Group input for restrained atoms of dihedral angles
 1.0
ATOM 28 32
END
END


Lan
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Feb 22 2005 - 16:53:02 PST
Custom Search