AMBER Archive (2006)

Subject: Re: AMBER: error while running sander

From: Thomas Cheatham (
Date: Fri Mar 10 2006 - 22:41:16 CST

> I am using parallel vesion of amber and trying to finish Molecular
> Dynamics (heating) with restraints on the solute tutorial as given in
> my MD input file is following
> &cntrl
> ntr = 1,
> ntpr = 100, ntwx = 100, ntwr = 1000
> /
> This error is comming while I am running above MD script. If I will
> run following script for minimization

You are setting NTR=1, turning on cartesian positional restraints, yet no
GROUP input defining these restraints is specified (in earlier Amber
versions) or restraintmask in newer versions.

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