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

[Kazushi Hiranuka]

Hello Mark

Thank you for answering.
I will try doing multiple runs.

Kazushi

2018-02-05 20:44 GMT+09:00 Mark Abraham <mark.j.abraham at gmail.com>:

> Hi,
>
> 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.
>
> Mark
>
> 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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