[AMBER] Multiplicity in antechamber

From: Fabrício Bracht <fabracht1.gmail.com>
Date: Wed, 6 Jul 2016 15:22:44 -0300

Hello. How do I get the -m flag to work in antechamber? When I type the
following command, I get

antechamber -fi pdb -fo mol2 -i SO.pdb -o SO_pre.mol2 -c bcc -pf y -m 2 -nc

Total number of electrons: 17; net charge: -1
INFO: Number of electrons is odd: 17
      Please check the total charge (-nc flag) and spin multiplicity (-m

Running: /home/fabricio/amber16/bin/sqm -O -i sqm.in -o sqm.out
Error: cannot run "/home/fabricio/amber16/bin/sqm -O -i sqm.in -o sqm.out"
of bcc() in charge.c properly, exit
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Received on Wed Jul 06 2016 - 11:30:02 PDT
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