[gmx-users] Decrease position restraints force constant on the fly

[Dawid das]

Hi Zheng,

No, I'm not trying to do steered MD, but rather step by step release my
protein backbone atoms from  position restraints.

Thanks, both of you!

Best wishes,
Dawid

2018-03-12 15:47 GMT+01:00 Zheng Ruan <zruan1991 at gmail.com>:

> Hi Dawid,
>
> If I understand correctly, you may able to control the restraint using
> plumed. Check the "Moving on a more complex path" in this tutorial (
> https://plumed.github.io/doc-v2.3/user-doc/html/belfast-5.html).
>
> Ruan
>
> On Mon, Mar 12, 2018 at 10:38 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
>
> >
> >
> > On 3/12/18 10:37 AM, Dawid das wrote:
> >
> >> Dear Gromacs Users,
> >>
> >> Is possible to decrease force constant for position restraints as the MD
> >> simulation progresses? For instance I start with 1000 kJ/(mol *nm2) and
> >> after 20 ps I go
> >> to 800 kJ/(mol*nm2), then after 20 ps to 600 kJ/(mol*nm2), etc.?
> >>
> >
> > No, you have to do individual simulations with different force constants.
> >
> > -Justin
> >
> > --
> > ==================================================
> >
> > Justin A. Lemkul, Ph.D.
> > Assistant Professor
> > Virginia Tech Department of Biochemistry
> >
> > 303 Engel Hall
> > 340 West Campus Dr.
> > Blacksburg, VA 24061
> >
> > jalemkul at vt.edu | (540) 231-3129
> > http://www.biochem.vt.edu/people/faculty/JustinLemkul.html
> >
> > ==================================================
> >
> >
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