Hi Jose,
This was an oversight on my side, all lines are truncated to 100 characters. A bugfix will be released at some point. In the meantime, if you need longer lines in your template input file, you have to modify the following source code file
$AMBERHOME/src/sander/qm2_extern_gau_module.F90
and change the length of the first occurrence of the character variable read_buffer to something larger than 100, i.e. change
character(len=100) :: read_buffer
for example to
character(len=512) :: read_buffer
And then recompile sander.
All the best,
Andy
On May 21, 2013, at 6:32 AM, jcgt wrote:
> Dear all;
>
> I`m trying to perform a QM/MM calculation interfacing gaussian09
> using a template file (gau_job.tpl). When the gau_job.inp is created,
> sander cuts the input line (A length limit?). Is there any way to solve
> this problem?
>
> Thanks!
>
> Jose Carlos Gómez
>
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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 Tue May 21 2013 - 17:00:03 PDT
