[gmx-users] Permeability determination

[Justin Lemkul]

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.

http://www.gromacs.org/Documentation/Errors?highlight=errors#Atom_index_n_in_position_restraints_out_of_bounds

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

-Justin

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

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