On Mon, Jul 19, 2010, Yan Gao wrote:
>
> I am building a system containing ~3000 atoms and -40 charges.
> I assigned the partial charges to each atoms, and the output file says the
> total charge is -40.
> However when I load the mol2 file into tleap, it told me the total charge is
> -39.964.
> Can any one tell me if the small charge difference is due to the system
> error during the addition of every atom? or something else?
> And how to eliminate such difference in charge? It produces an error instead
> of warning, and cannot be ignored. Thanks!
You need to be specific. Statements like "the output file says", "it told
me", "it produces an error" are not very helpful. You need to say exactly
which programs, which commands, cut and paste exact messages into your email,
etc.
....dac
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Received on Tue Jul 20 2010 - 05:00:03 PDT
