[AMBER] error in qmmm

From: Ayesha Fatima <ayeshafatima.69.gmail.com>
Date: Sat, 3 Jun 2017 21:58:44 +0800

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
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