I am currently testing the QCHEM QM/MM feature in CHARMM. I have a simulation that works well with the standard QM/MM module in CHARMM, but when I run the same thing with QCHEM, the QM region just disintegrates. My QCHEM inputs are:
QCHEM REMO NOGU COOR PARALLEL 22 OMP sele QMS end
My QCHEM.inp file (in the environment variable) is:
Input file comes from CHARMM
I cannot figure out why this would go wrong.