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

From: Gustavo Seabra <gustavo.seabra.gmail.com> Date: Fri, 25 Sep 2020 08:22:03 -0400

--
Gustavo Seabra.
On Thu, Sep 24, 2020 at 8:46 PM David A Case <david.case.rutgers.edu> wrote:
> 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.
>
> ....dac
>
>
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