[gmx-users] Re: modify the distance constraints force constant during the simulation

[chaban@univer.kharkov.ua]

Andrea:
I believe you should simply make a script for consecutive runs.

Andrea Bortolato wrote:

> > Dear all,
> >
> > I would like to increase linearly the force constant of some distance
> constraints during my MD and then decrease it:
> >
> > 2 ps for 100 cycles with the force constant being raised by 50 kj
> mol^(-1) nm^(-2)
> >
> > 2 ps for 100 cycles with the force constant being reduced by 50 kj
> mol^(-1) nm^(-2)
> >
> > is there a way to do it with gromacs? I looked carefully in the manual
> and in the mailing list too, but I couldn't find an option to do this
>
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