[gmx-users] Position restraint on flexible models of water

Justin Lemkul jalemkul at vt.edu
Sat Jan 13 23:33:53 CET 2018

On 1/13/18 4:44 PM, Iman Ahmadabadi wrote:
> Dear Gromacs users,
> As you know, there is a position restraint for water molecules (on each
> oxygen atom) in the topology file. what is purpose of this restraint in the
> topology files?
> My second question is: this position restraint should exist while I'm using
> a flexible model of water or not?

Position restraints are always optional, controlled by .mdp keywords. 
They're present in all topologies in the event that they're needed. 
Restraining water would be very uncommon.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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