AMBER Archive (2009)

Subject: Re: [AMBER] max atoms for antechamber

From: case (case_at_biomaps.rutgers.edu)
Date: Mon Jun 22 2009 - 07:48:43 CDT

On Mon, Jun 22, 2009, Alan wrote:
>
> What would be the (either roughly or recommended) max number of atoms
> for antechamber?

Maybe 100 or 200 atoms. The problem is not allocating memory, per se. It is
more that (1) a quantum calculation is needed to obtain partial charges, and
one is more likely to have problems (such as SCF conversion) with big
molecules; furthermore, the charge model itself was designed for smallish
molecules, and one doesn't know what sort of performance to expect with large
systems. (2) antechamber has to infer the bonding characteristics from the
geometry, and the number of possibilities grows with the size of the molecule.

...dac

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