[gmx-users] Permeability determination
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.
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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