How to qm/mm calculations with NAMD-QChem

From: RonitS Chem (ronits.chem95_at_gmail.com)
Date: Sun May 01 2022 - 18:05:03 CDT

Hello all,

I was trying to run qm/mm calculations using the NAMD-QChem with the python
wrapper provided. However, NAMD crashes at the exact same step everytime I
try to run any calculation. The step is as described below, taken directly
from the output file but redacted for brevity,

TCL: Running for 2000000 steps

Info: List of ranks running QM simulations: 0.

You are running Q-Chem version: 5.4.2

#

# job setting

# .

# .

# qchem directory setting

# .

# .

# parallel setting

# .

numQMatms: 7 ; numPntChr 1488

Sum of the charges: -1.7763568394002505e-15

command: cd

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