Bongkeun,
Do you know how I can adjust the number of significant figures when
> antechamber generates charges?
I am not sure how to do this.
> Or do you want me to simply adjust the
> charge distribution on this prep file?
>
I think it would be preferable to regenerate the charges rather than modify
the file by hand, as where the changes need to be made may not be obvious.
How exactly to accomplish this depends on how you originally fit the
charges.
What method did you use (e.g., AM1-BCC, RESP...)? Providing some of the
intermediate antechamber files, notably the inputs to whatever charge
program you used and the output ac file with charges, may help someone to
assist you further.
James
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Received on Fri Sep 24 2010 - 11:00:03 PDT
