Re: [AMBER] antechamber QM calculation/qmcharge error

From: David A Case <>
Date: Thu, 21 Nov 2019 08:34:06 -0500

On Wed, Nov 20, 2019, Rui Chen wrote:
>QMMM: System specified with odd number of electrons ( 141)
>QMMM: but odd spin ( 1). You most likely have the charge of
>QMMM: QM region (qmcharge) set incorrectly. Correct error and re-run

This shows that something is wrong with your input files; are all the
hydrogens present? Have you specified the charge of the molecule (if it
is not zero)?

>Instead of using bcc charge method, I used gas charge method,

Gasteiger charges are not likely to be very accurate. Plus, if you
don't have the proper net charge on the molecule, any charge method will
be dramatically wrong. Bottom line: you need to fix the problem
identified above before proceeding.

...good luck...dac

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Received on Thu Nov 21 2019 - 06:00:03 PST
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