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