AMBER Archive (2005)

Subject: AMBER: Restraint of atoms during minimization

From: L Jin (
Date: Tue Feb 22 2005 - 10:17:05 CST

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)
  imin = 1, maxcyc = 50000, drms = 0.0005, ntb = 0,
  ntpr = 100, cut = 999., ncyc = 1000, ntr=1,
Group input for restrained atoms of dihedral angles
ATOM 28 32

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