Re: [AMBER] Two sets of restraints on minimization?

From: David A Case <>
Date: Thu, 24 Sep 2020 20:45:39 -0400

On Thu, Sep 24, 2020, Gustavo Seabra wrote:
>I was wondering if there is a simple way to use two sets of different
>coordinate restraints in the same simulation (e.g. minimization). Something
>akin to the ntr=1/restraintmask/restraint_wt combination, but that allows
>to set, for example, a restraint_wt=5 for a group of atoms, and
>restrain_wt=3 for a different group of atoms, during the same simulation.

The old GROUP specification allows you to specify different weights for
different groups of atoms. See Section 21.3.


AMBER mailing list
Received on Thu Sep 24 2020 - 18:00:03 PDT
Custom Search