Ramesh,
antechamber tells the problem and gives you a hint:
> Total number of electrons: 227; net charge: 0
> INFO: Number of electrons is odd: 227
> Please check the total charge (-nc flag) and spin multiplicity (-m
> flag)
If the total charge is correct, maybe the protonation state of your
ligand is wrong (I did not look at the actual structure).
> Running: /apps/chpc/chem/gpu/amber/18/bin/sqm -O -i sqm.in -o sqm.out
> Error: cannot run "/apps/chpc/chem/gpu/amber/18/bin/sqm -O -i sqm.in -o
> sqm.out" of bcc() in charge.c properly, exit
Good luck,
Anselm
Bioinformatik | NHR.FAU
Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Germany
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Received on Sun Sep 08 2024 - 09:00:02 PDT
