VMD-L Mailing List

From: Daniel Fellner (dfel694_at_aucklanduni.ac.nz)
Date: Thu Sep 24 2020 - 21:22:39 CDT

Update: I double-checked the PSF file and the entry for the fluorine
correctly states it's FGA1, but the molar mass listed is 55.8470 (that of
Fe!)...

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

On Fri, Sep 25, 2020 at 1:22 PM Daniel Fellner <dfel694_at_aucklanduni.ac.nz>
wrote:

> 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
>