AMBER Archive (2009)

Subject: Re: [AMBER] unable to find mopac charges in mopac.out

From: case (case_at_biomaps.rutgers.edu)
Date: Mon Nov 09 2009 - 10:47:01 CST

On Mon, Nov 09, 2009, Richard Tseng wrote:
>
> I am using antechamber of AmberTool 1.2.
> The generated mopac.out is attached in this email.

Note the end of file:

          RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 69

                           NO. OF SINGLY OCCUPIED LEVELS = 1

You do not have a closed shell system; is the charge of the molecule actually
zero? (If not, you must use the -nc flag to antechamber). The am1-bcc charge
calculation only works for closed shell molecules.

However, it's not clear why you didn't get a better error message. Can you
send both the pdb file you used as input *and* the exact command line you
used?

...dac

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