Hi Jerrano,
Glad it was helpful! I don't develop or work on the interface directly, but
I use it quite a bit in my work so I thought I'd chime in. I found this
post, which you might find helpful:
http://archive.ambermd.org/201412/0363.html
Unless the code has been updated, I don't think you can get around the
second call.
All the best,
Clorice
On Mon, Mar 8, 2021 at 12:57 PM Bowleg, Jerrano <jlb1692.msstate.edu> wrote:
> 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 doesn’t find an initial guess to read in. You won’t
> be able to read any MOs from disk as an initial guess if you haven’t 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
> >
> <single_point_b3lyp.out><qc_job.log>_______________________________________________
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Received on Mon Mar 08 2021 - 14:00:01 PST
