From owner-chemistry@ccl.net Fri Sep  4 15:04:00 2020
From: "Sruthi Sudhakar sruthisnambiar0412**gmail.com" <owner-chemistry]=[server.ccl.net>
To: CCL
Subject: CCL:G: How to choose the best structure in Gaussian Optimization
Message-Id: <-54165-200904085238-6647-nANl1vHuUK5L3Wevg0uu4Q]=[server.ccl.net>
X-Original-From: "Sruthi  Sudhakar" <sruthisnambiar0412(_)gmail.com>
Date: Fri, 4 Sep 2020 08:52:35 -0400


Sent to CCL by: "Sruthi  Sudhakar" [sruthisnambiar0412\a/gmail.com]
I have a new ligand which I have optimized at HF/6-31G level in Gaussian. I 
have generated multiple input conformers since there are 3 rotatable bonds 
in it. I got two different low energy structures. I have to make a choice 
among these to use them for docking. In these kind of situations, that is 
for a totally new ligand, how to optmize a structure in Gaussian for 
molecular docking. The proper procedure to choose the ligand for docking 
procedure if there are multiple closely related outputs.Also is there any 
particular method to follow in preparation of inputs if there are multiple 
rotatable bonds.