[gmx-users] rigid body motion

[Justin Lemkul]

On 7/8/19 11:54 AM, Morteza Chehel Amirani wrote:
> Hello,
>
> I'm just wondering what is the best way to put constraints on a group of
> molecules (several water molecules + ions) to move as a rigid body i.e., to
> keep the relative distance between atoms of the group fixed? The water
> molecules and ions form a droplet in my simulation and I would like to
> enforce it to remain a droplet throughout the simulation.

GROMACS is not well suited to rigid-body dynamics. Try software like LAMMPS.

-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

jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com

==================================================