[gmx-users] Position Restraint for production MD
jalemkul at vt.edu
Mon Aug 14 14:04:49 CEST 2017
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.
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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