Hello James,
I see that tleap just ignores the charges <0.01 and according to the
net charge 0.001 from the prepi file, it can't be ignored if I input
more than 10-mer.
This prepi file from the Antechamber and this 0.001 charge is the
result of 3 significant figures under the decimal point, I guess.
Do you know how I can adjust the number of significant figures when
antechamber generates charges? Or do you want me to simply adjust the
charge distribution on this prep file?
Thank you.
Bongkeun Kim
Quoting James Maier <jimbo.maier.gmail.com>:
> 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 - 09:00:05 PDT
