Re: [AMBER] Antechamber: Failure to calculate Mulliken partial charges using a Tripos MOL2 input file

From: case <>
Date: Sun, 19 Jun 2011 10:00:51 -0400

On Sun, Jun 19, 2011, Joel Dockray wrote:
> Hi. This command doesn't work on my machine:
> antechamber -i Methane.mol2 -fi mol2 -o MethaneWithNewCharges.mol2 -fo mol2 -c 6
> I've also had trouble calculating CM1 and CM2 charges.

You are right: the code to extract Mulliken and other charges was never
updated when we moved from mopac to sqm. Workaround is to run your favorite
quantum chemistry program and extract the charges by hand. For mulliken
charges, you can ask antechamber for bcc charges, then get the Mulliken ones
from the sqm.out file.

Thanks for the report....dac

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Received on Sun Jun 19 2011 - 07:30:03 PDT
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