Hi Franz,
This limit has been hardcoded for input reading in $AMBERHOME/AmberTools/src/sqm/sqm.F90
I am not sure if there is a reason for this limit, my guess would be not but I didn't check. You might want to try increasing the lines with
do i=1,999
to something larger and recompile - no guarantee this works.
All the best,
Andy
On May 22, 2013, at 8:56 AM, Franz Symalla wrote:
> Hello,
>
> when i run sqm using PM6 with more than 1000 #EXCHARGES .. #END i get
> the error message:
>
> 'Missing "#END" termination sign, exit program'
>
> If i decrease the number of point charges to several hundred everything
> runs just fine.
> Is this some hard coded limit or does anyone know a way how i can
> inlcude more point charges in my sqm calculations?
>
> Thanks for any help,
> best regards,
> Franz
>
>
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--
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel : +1-858-822-4771
Email: agoetz.sdsc.edu
Web : www.awgoetz.de
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Received on Wed May 22 2013 - 14:30:03 PDT
