Re: [AMBER] ERROR: The unperturbed charge of the unit: 0.010000 is not integral

From: James Maier <jimbo.maier.gmail.com>
Date: Fri, 24 Sep 2010 08:31:18 -0400

Bongkeun,

Sum the charges in the prepi file (column 11). They total 0.001. I don't
know the specifics, but the charge is probably truncated or ignored if less
than 0.01. If you want neutral charge, the prepi file must be adjusted.

Regards,
James
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Received on Fri Sep 24 2010 - 06:00:05 PDT