Dear all,
I am trying to use antechamber on a mol2 file and am getting the following
error:
Total number of electrons: 547; net charge: -5
INFO: Number of electrons is odd: 547
Please check the total charge (-nc flag) and spin multiplicity (-m
flag)
Running: /apps/amber/amber14/bin/sqm -O -i sqm.in -o sqm.out
Error: cannot run "/apps/amber/amber14/bin/sqm -O -i sqm.in -o sqm.out" of
bcc() in charge.c properly, exit
Looking at the molecule and counting the number of charged atoms, I
calculate the charge to be -5 and am hence confused about why I am getting
this error.
Could it be perhaps, that my estimate of charge is off due to partial
charges in the molecule? Is there a software / program I could use to
determine the charge of the molecule before entering it in AMBER?
Kindly, advise.
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Received on Fri Feb 24 2017 - 09:00:04 PST
