[gmx-users] Help regarding applying constraint on individual molecule in a system
jalemkul at vt.edu
Mon Feb 4 15:45:44 CET 2019
On 2/1/19 10:24 AM, anupama sharma wrote:
> Dear user's,
> I need help regarding constraint. I am doing simulation of water (
> tip4p/2005) and carbon nanotube and want to put constraint only on carbon
> nanotube as after nvt simulation I had observed that carbon nanotube is
> getting deformed.
What you are looking for are restraints (biasing potentials to keep
atoms near a fixed reference), not constraints (which fix bond lengths).
gmx genrestr can generate a position restraint topology file.
Justin A. Lemkul, Ph.D.
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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