Re: [AMBER] Single Point QM/MM energy using Amber-Q-Chem interface

From: Bowleg, Jerrano <jlb1692.msstate.edu>
Date: Mon, 8 Mar 2021 17:56:48 +0000

Thank you Clorice,

I made the change, but it still gives the error, however it does work when I set maxcyc = 1, which gives two steps for the energy, but I only want the single point energy of the structure, so the second step is not necessary. Is there anyway to drop the second call?

Respectfully,
Jerrano
________________________________
From: Clorice Reinhardt <clorice.reinhardt.yale.edu>
Sent: Monday, March 8, 2021 10:55 AM
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] Single Point QM/MM energy using Amber-Q-Chem interface

Hi Jerrano,
At quick glance it looks like you have the SCF_guess flag set to read, and its failing because it doesnít find an initial guess to read in. You wonít be able to read any MOs from disk as an initial guess if you havenít done any QM yet, so you need to remove this flag.
All the best,
Clorice

> On Mar 8, 2021, at 10:55 AM, Bowleg, Jerrano <jlb1692.msstate.edu> wrote:
>
> Hello Amber Community,
>
> I'm trying to calculate single-point QM/MM energy using the Amber-qchem5.2 interface. My problem is that although I'm using the maxcyc=0 command in the amber control, the calculation gives an error attached in the following amber output.
>
> Any help is appreciated. Thank you!
>
> Jerrano Bowleg
> Graduate Student
> Mississippi State University
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Received on Mon Mar 08 2021 - 10:00:02 PST
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