recommended by you and your tutorial.
Thanks again,
Eric LeGresley
- Original Message -
From: "Justin A. Lemkul"
To: "Discussion list for GROMACS users"
Sent: Monday, 26 December, 2011 14:48:31
Subject: Re: [gmx-users] Problem with umbrella sampling and g_wham
Eric LeGresley wrote:
Hello all,
For some time now I have been unable to find a solution to my problem. I am
attempting to do umbrella sampling on a protein ligand system. To generate the
starting configurations, I use the following mdp file:
title = Protein-ligand complex MD Simula
Hello all,
For some time now I have been unable to find a solution to my problem. I am
attempting to do umbrella sampling on a protein ligand system. To generate the
starting configurations, I use the following mdp file:
title = Protein-ligand complex MD Simulation
define = -DPOSRE
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