Yeah I am sorry, my mistake.
Ok I am following the examples and would write if i get errors again.
thanks
On Wed, May 16, 2012 at 10:52 AM, case <case.biomaps.rutgers.edu> wrote:
> 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 - 23:30:05 PDT
