Re: [AMBER-Developers] non-neutral ethane from antechamber

From: Crowley, Michael <>
Date: Wed, 1 Feb 2012 11:38:35 -0700

Thanks Dave, that might do the trick, will give that a try.

Michael F. Crowley, Ph.D.
Principal Scientist, Biomolecular Sciences Division
National Renewable Energy Laboratory
1617 Cole Blvd.
Golden, CO 80401
303-384-6345 office
303-887-0149 cell
On 2/1/12 11:28 AM, "David A Case" <> wrote:
>On Tue, Jan 31, 2012, Crowley, Michael wrote:
>> I wonder if there is something wrong with either my approach or with the
>> antechamber process.
>> Something as simple as ethane gives charges that do not add to zero
>> (+0.00200). 
>The sqm program only prints Mulliken charges to three decimal places.
>when atom charges are symmetrized (so the equilvalent atoms have the same
>charge), round-off errors can accumulate.
>Try changing the qm2_print_charges.F90 file to print an extra digit of
>precision for the Mulliken charges.  I'm guessing (hoping) that
>will pick that up, and you will get results closer to zero.
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Received on Wed Feb 01 2012 - 11:00:02 PST
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