VMD-L Mailing List

From: Prof. Eddie (eackad_at_siue.edu)
Date: Mon Mar 08 2021 - 08:46:07 CST

Hi all,
I've gone through the fftk tutorials and they tell you to check the
placement of the waters before running the gaussian files. Good advice. I
found that a few of my waters would overlap with some of the ligand atoms.
However, now I am not sure what to do? Do I just not optimize those atoms
or is there a way to "fix" this? I'm unfamiliar with gaussian and don't
have gaussview.
Thanks for the help!!
Eddie 

-- 
_________________________________________________________
Edward Ackad, Ph.D <https://urldefense.com/v3/__http://www.siue.edu/*7Eeackad__;JQ!!DZ3fjg!srQPZ1jc311MKadXRrCkW9cOwjF2nJe5oOtA73jdIscAX1onhY341wS-s5OBmicW7Q$ >
Associate Professor of Physics
Computational Nanophotonics
Southern Illinois University Edwardsville
(618) 650-2390