Re: [AMBER] error in antechamber

From: David A Case <>
Date: Fri, 11 Nov 2016 20:14:55 -0500

On Sat, Nov 12, 2016, Nehad Elsalamouny wrote:

> Total number of electrons: 163; net charge: 1
> INFO: Number of electrons is odd: 163
> Please check the total charge (-nc flag) and spin multiplicity (-m flag)

Antechamber only works on closed-shell molecules, with an even number of
electrons. You need to be sure that the molecular structure you are
presenting to antechamber is complete and correct. The "acdoctor" program
can help diagnose many problems. Without knowing more information, people on
the list won't be able to provide much help.


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Received on Fri Nov 11 2016 - 17:30:04 PST
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