[gmx-users] Docking Energy confirmation

[Ilya Chorny]

You would need implicit solvent to make it computationaly effective.
Equillibration in explicit solvent would take take about 1hr/cmpd.

Ilya




-----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 
from
Gromacs to relax the conformations obtained from autodock and have a 
better estimate
of their energy (in comparision tothe energy that autodock gives as 
result)?

-- 
Don't go around saying the world owes you a living.
The world owes younothing.  It was here first.
          -- Mark Twain
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