CCL:G: How to choose the best structure in Gaussian Optimization

From: "Sruthi Sudhakar" <sruthisnambiar0412(_)gmail.com>
Subject: CCL:G: How to choose the best structure in Gaussian Optimization
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.