Hello:
antechamber -fi pdb -i filename.pdb -fo ac -nc -1 -m 2 -c bcc -o
filename.ac -pf y -s
reports sqm.out
QMMM: System specified with odd number of electrons ( 61)
QMMM: but odd spin ( 1). You most likely have the charge of
QMMM: QM region (qmcharge) set incorrectly. Correct error and re-run
calculation.
There are four N-atoms in the small molecule. Two normal tricoord N, one
dicoord N with lone pair, one dicoord N with single electron. I could
calculate RESP charges and carried out frequency analysis ab initio HF
6-31G* with a qm package, though still interested in the ac file. Can't
understand why with 85 electrons, charge -1 mult 2 is said impossible by
antechamber. I am at ambertools 12.
thanks for advice
francesco pietra
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Received on Sun Nov 16 2014 - 10:00:03 PST
