[gmx-users] Setting restrain strength to be changed by time

Mark Abraham mark.j.abraham at gmail.com
Mon Feb 5 12:45:05 CET 2018


There's no way to do that other than a shell script that modifies the
temperature along with the force constant for multiple separate runs.


On Mon, Feb 5, 2018, 11:36 Kazushi Hiranuka <nukaemon at gmail.com> wrote:

>  Dear gromacs users
> I'm wondering if there is a way to set restrain strength to be
> changed(gradually decreased) as time goes.
> I want to do that when performing simulated annealing where restrains are
> fully applied to specific atoms during temperature increase but desirable
> to be gradually released to zero as temperature goes down.
> I thought it could be done by doing something similar to simulated
> annealing setting but couldn't find.
> I appreciate if someone knows how to do that in Gromacs.
> Thanks in advance.
> Kazushi
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