From: Daniel Fellner (
Date: Thu Sep 24 2020 - 20:20:36 CDT

Hi all,

I've been parameterising some compounds with fluorine atoms, and I noticed
that although the PDB and PSF files correctly identify the fluorines, when
any gaussian inputs are generated the program converts them to Fe. It's an
easy fix, just replace "Fe" with "F" in the gaussian input files, but I'm
not sure why it's happening in the first place.

*Daniel Fellner BSc(Hons)*
PhD Candidate
School of Chemical Sciences
University of Auckland
Ph +64211605326