[gmx-users] Position Restraint for production MD
mark.j.abraham at gmail.com
Mon Aug 14 14:09:22 CEST 2017
What Justin said, and please see
On Mon, 14 Aug 2017 14:05 Justin Lemkul <jalemkul at vt.edu> wrote:
> On 8/14/17 7:48 AM, Pandya, Akash wrote:
> > Hi all,
> > I want to apply position restraints onto a bond for production MD, so
> that my protein does not go outside the simulation box during the MD run.
> Is this possible? And if so how would I go about doing this? Your
> suggestions will be much appreciated.
> Restraints are applied to atoms, not bonds. There is also no such thing
> as "outside" a periodic box so there is no problem that you need to
> solve in this way.
> 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
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