On Wed, May 16, 2012, Asma Abro 28-FBAS/MSBI/F09 wrote:
> The same error message which I was getting using Amber10, i am getting with
> Amber12.
Well, in my defense, the error message you post below is completely
different from the message you posted here:
http://archive.ambermd.org/201205/0327.html
Sorry if I missed something.
> Running: /home/.../AMBER/amber12/bin/atomtype -i ANTECHAMBER_AC.AC0 -o
> ANTECHAMBER_AC.AC -p gaff
> Total number of electrons: 247; net charge: 0
> INFO: Number of electrons is odd: 247
> Please check the total charge (-nc flag) and spin multiplicity (-m
> flag)
Things look fine, except that antechamber's bcc procedure is limited to closed
shell molecules. You are giving it a molecule with an odd number of
electrons. Either you have neglected to give the charge of the molecule, or
you are missing hydrogen(s), or something else. Since you are new to all
this, I'd suggest starting with a smaller molecule to gain experience, then
work up to the one you really want.
....dac
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Received on Tue May 15 2012 - 23:00:04 PDT
