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From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Thu Sep 24 2020 - 23:08:50 CDT

That is disturbing. How was the PSF generated?

Best,
JC

> On Sep 24, 2020, at 10:22 PM, Daniel Fellner <dfel694_at_aucklanduni.ac.nz> wrote:
>
> 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 <mailto: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