From: M. A (matabay2010_at_gmail.com)
Date: Tue Apr 07 2020 - 10:31:12 CDT
Dear All,
Hi
I am trying to repeat simulation of qm/mm tutorial file (4b9f pdb). I don't
want to use QwikMD plugin. At fires I executed MD part successfully but
when I wanted to execute qm/mm part I faced this problem:
FATAL ERROR: Error running command for QM forces calculation.
I prepared qm-input file so
I used this command to select qm region:
within 5 of (resname CAL)
and then I gave beta=1.00 to all atoms of qm region and occupancy=1.00 to
all mm atoms ( I mean to CA and C atoms of residue which is located exactly
before the qm region and also to CA and C atoms of the last residue). I
can't understand what the problem is because I used all config files of
tutorial.
I am grateful for your help
Best regards
-- Maryam Atabay Ph.D in Nano Computational Chemistry Department of Physics, Sharif University of Technology
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