Re: [AMBER] sqm calculation with external charges not working

From: Goetz, Andreas <>
Date: Wed, 22 Jan 2020 05:58:43 +0000

Hi Anthony,

The input file parser in sqm at present limits the input file to 999 lines. This includes all sections of the input file. Lifting this limit will require changes to the input file parser and perhaps in other places of the code.

All the best,

Dr. Andreas W. Goetz
Assistant Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771

> On Jan 20, 2020, at 7:53 AM, Anthony Bogetti <> wrote:
> Hello,
> I am trying to perform a single point energy QMMM calculation in Amber. My
> QM region is 37 atoms and my MM region is ~7,000 atoms. When I run the
> single point calculation with a single, or two solvent molecules as my
> external charges, everything runs fine. However, when I include all of the
> solvent molecules, I get the following error even though I have the #END
> after my #EXCHARGES section:
> Missing "#END" termination sign, exit program
> Is there a limit on the number of external charges I can include in my
> calculation? I haven't added the solvent molecules one by one yet to see
> where this starts to fail. Is there a way around this? Perhaps with
> using external coordinate files?
> I have attached my inputs and outputs below.
> Thanks,
> Anthony Bogetti
> <does_not_work.out><><><this_works.out>_______________________________________________
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Received on Tue Jan 21 2020 - 22:00:02 PST
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