On Wed, Sep 25, 2013, Tanmoy Paul wrote:
> I am trying RESP charge fitting using
> ANTECHAMBER.
>
> Info: the atom number exceeds the MAXATOM, reallocate memory automatically
> Info: the actual number of rings (810) exceeds the defaut ring size
> (500), reallocate memory automatically
Do you really have more than 800 rings and more than 2000 atoms? Antechamber
is not designed for such a complex system. You will really need to make
molecular mechanics force fields by breaking complex systems into fragments.
> For atom[2060]:Zn1, the best APS is not zero, bonds involved by this
> atom are frozen
Antechamber deals only with organic molecules, and will not correctly work
with Zn. I agree that the error messages for bad inputs could be much
clearer. But you are trying to do something beyond the design goals of the
program.
I'd suggest looking into the R.E.D. servers if all you want is charges.
...dac
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Received on Wed Sep 25 2013 - 05:00:03 PDT
