[gmx-users] Setting restrain strength to be changed by time
nukaemon at gmail.com
Tue Feb 6 02:17:28 CET 2018
Thank you for answering.
I will try doing multiple runs.
2018-02-05 20:44 GMT+09:00 Mark Abraham <mark.j.abraham at gmail.com>:
> 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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