2015-10-12 15:29 GMT-06:00 frank Zack <[email protected]>:
>> ok, i see. Thanks. I'll stay with lammps.
>
>
>
> Another 2 Questions :
>
> I've never used perl, i prefer python, but Id like to run your votca-scripts
> manually, because something is going wrong with update_ibi_pot.pl and the
> log-file doesn't tell me why it fails.It just says I should have a look into
> the log file ^^
>
> So the first question is: what can be the reason for fail?
A couple of line before the callstack you will see the error from perl.
>
> If I try to run one of those scripts the interpreter just says "cant locate
> csgfunctions ... @INC...".....
You need to tell per where the csgfunctions module is,
export
PERL5LIB="${PERL5LIB}${PERL5LIB:+:}$PATH/to/votca/csg/share/scripts/inverse"
>
> 2nd Question:how can i include that directory to run the scripts from
> anywhere?
You can just call the script using the votca framework:
$ csg_call convert_potential tab
Also see the discussion here, on how to run user scripts to overload
internal scripts:
<https://groups.google.com/d/msg/votca/_VVdNcT65x4/9yNcVTe-Qr4J>
Christoph
>
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