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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Received on Thu Sep 24 2020 - 18:00:03 PDT
