From: Mayne, Christopher G (
Date: Tue Sep 08 2015 - 12:48:50 CDT


This topic has been discussed very recently:

Christopher Mayne

On Sep 8, 2015, at 10:54 AM, Chitrak Gupta wrote:

Hi! I am new to the FFTK plugin. I am following the steps of the tutorial but having problems at the water interaction stage. I used the "Auto detect indices" to select the hydrogen bonding atoms. It included even Hydrogens bonded to aliphatic C, and atoms like amide C, carboxyl C, etc. There were also atoms that were included both in lists of donors and acceptors. Is that normal?

After I ran the Gaussian calculations, some of the waters move away from the molecule. Some other waters also move away but are still bonded, resulting in severely elongate bonds. Does anyone know how to fix these?