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
--
==================================================
Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
[email protected] | (540) 231-3129
http://www.thelemkullab.com
==================================================
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to [email protected].
