From: M. A (matabay2010_at_gmail.com)
Date: Mon May 11 2020 - 01:43:20 CDT
Dear Mariano
Hi
As you know I could do my qmmm simulation. Minimization step was done very
well but in the Annealing part I faced this error:
ERROR: The MM atom 811 is bound to a QM atom, but it was not selected as a
poitn charge. Check your cutoff radius!
FATAL ERROR: Charge placement error in QM-MM bond.
[Partition 0][Node 0] End of program
I know this question is very simple for you but I'm not expert in DFT sorry.
that would be very kind of you if you help me for solving this problem.
best regards
-- Maryam Atabay Ph.D in Nano Computational Chemistry Department of Physics, Sharif University of Technology
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