AMBER Archive (2005)

Subject: Re: AMBER: Antechamber RESP failed for large organic molecule

From: David A. Case (case_at_scripps.edu)
Date: Mon May 30 2005 - 11:09:27 CDT

On Sun, May 29, 2005, junwang wrote:
>
> I succeeded in creating user-defined residule template .prepin file by
> antechamber with resp charging method for a small organic molecule(10
> atoms). But when I fed the Gaussian output file(.log) for a large
> molecule(132 atoms) to antechamber with the command "antechamber -i MER.log
> -fi gout -o MER.prepin -fo prepi -c resp -s 2", the resp charge fitting
> process failed with the following report: the number of the path atoms
> exceeds(MAXPATHATOMNUM=10000) for atom[0],extend the size and reallocate the
> memory

Try changing the "-j" parameter from its default value of 4. I would try
5 first, then 3 or 0 if that doesn't work. You may end up having to construct
your molecule from smaller pieces.

...good luck...dac

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