Hello Sir
I am using antechamber to prepare my ligand but there are errors which I am
not able to debug
My ligand file is ZINC7271.pdb
I used the following command
reduce ZINC7271.pdb > ZINC7271_h.pdb
then
antechamber -i ZINC7271_h.pdb -fi pdb -o ZINC7271.mol2 -fo mol2 -c bcc -s 2
The error is
Error: cannot run "/home/sabnam/amber12/bin/sqm -O -i sqm.in -o sqm.out" of
bcc() in charge.c properly, exit
and error in sqm.out file is
QMMM: System specified with odd number of electrons ( 195)
QMMM: but odd spin ( 1). You most likely have the charge of
QMMM: QM region (qmcharge) set incorrectly. Correct error and re-run
calculation.
how to debug the this error
Regards
Arunima
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Feb 28 2014 - 07:30:03 PST
