On Wed, Aug 03, 2005, Joseph Fernandez wrote:
> I am running antechamber to determine resp charges
> from the output file of a gaussian calculation for a
> molecule that has 177 atoms. I get an error (see
> below) after running antechamber. I would appreciate
> any help on this matter.
>
> antechamber -fi gout -fo mol2 -i gaussianoutput.log -o
> output.mol2 -c resp -nc 1
>
>
> Amber8 Module: resp
>
> PGFIO-F-217/formatted read/unit=5/attempt to read past
> end of file.
> File name = ANTECHAMBER_RESP1.IN formatted,
> sequential access record = 1
> In source file _resp.f, at line number 385
>
Can you post the gaussian output you are using? And/or the contents of
the ANTECHAMBER_RESP1.IN file? Antechamber works for the resp examples
we have. But 177 atoms is an enormous molecule for this sort of calculation,
and perhaps this is overflowing some array without reporting it. Does this
procedure work for you on smaller molecules?
....dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Aug 05 2005 - 13:53:00 PDT
