Hi Andy,
Thx a lot, i will try that!
Best regards, Franz
On 22.05.2013 23:28, Andreas Goetz wrote:
> 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 Thu May 23 2013 - 03:30:02 PDT
