[gmx-users] Permeability determination

Justin Lemkul jalemkul at vt.edu
Tue Nov 14 22:13:11 CET 2017

On 11/14/17 9:32 AM, Chetan Puri wrote:
> I am trying to do umbrella sampling for a ligand and dopc membrane.
> For umbrella sampling pulling step, I am unable to posre_restrain the
> lipid, since grompp gives a error due to conflict between posre_restrain
> file of lipid and itp file of lipid.
> I have 128dopc molecules.
> So can someone suggest how to posre_restrain the lipid.


I don't think you need restraints for this kind of system, as I 
explained before, but do as you see fit.



Justin A. Lemkul, Ph.D.
Assistant Professor
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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