FATAL ERROR: Error in QM-MM bond assignment (NAMD-ORCA)

From: M. A (matabay2010_at_gmail.com)
Date: Sat Feb 15 2020 - 23:45:11 CST

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Dear All,
I want to execute the QM/MM simulation through NAMD and ORCA. The structure
was equilibrated before. Then I tried to do QM/MM. But unfortunately at the
first steps, I faced this error:

Info: Using the following PDB file for QM parameters: qm-input.pdb
Info: Number of QM atoms (excluding Dummy atoms): 329
ERROR: Atoms 0 and 4 are assigned as MM atoms.
FATAL ERROR: Error in QM-MM bond assignment.

could you help me please to solve this problem?

Best Regards
Maryam

-- 
Maryam Atabay
Ph.D in Nano Computational Chemistry
Department of Physics, Sharif University of Technology

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