Hi Andreas,
By the way, if I modify the original source file, will it be bugfixed
automatically by the amber compilation process once the bugfix is
released ? Or will it fail because it can't find the exact line ?
I am asking this to know if I have to revert to the original source
file once I've recompiled with the modified one.
Regards,
Jose
El 2013-05-22 01:48, Andreas Goetz escribió:
> 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
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>
> --
> 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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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
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Received on Thu May 23 2013 - 02:30:04 PDT
