[gmx-users] Docking Energy confirmation
ichorny at maxwell.compbio.ucsf.edu
Thu Dec 4 03:06:01 CET 2003
You would need implicit solvent to make it computationaly effective.
Equillibration in explicit solvent would take take about 1hr/cmpd.
From: gmx-users-admin at gromacs.org [mailto:gmx-users-admin at gromacs.org]On
Behalf Of Filipe Maia
Sent: Wednesday, December 03, 2003 4:49 PM
To: gmx-users at gromacs.org
Subject: [gmx-users] Docking Energy confirmation
I'm doing docking "calculations" with Autodock3.05.
My question is, is there any way to use the energy minimization procedure
Gromacs to relax the conformations obtained from autodock and have a
of their energy (in comparision tothe energy that autodock gives as
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