Dear all,
I have a protein ligand system prepared using Amber12 forcefield. I want to
run on the cluster that has amber14 installed on it. When I run the
simulation, it gives me the error
QMMM: ERROR!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
is it because of difference in amber versions? I had previously run on
cluster with amber12 where there was no error generated.
thank you
Ayesha Fatima
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Received on Sat Jun 03 2017 - 07:00:02 PDT
