[AMBER] sqm calculation with external charges not working

From: Anthony Bogetti <anthony.bogetti.gmail.com>
Date: Mon, 20 Jan 2020 10:53:08 -0500


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.

Anthony Bogetti

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Received on Mon Jan 20 2020 - 08:00:01 PST
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