[gmx-users] Docking Energy confirmation

Ilya Chorny 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.


-----Original Message-----
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 
better estimate
of their energy (in comparision tothe energy that autodock gives as 

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