On Tue, Sep 15, 2015, Kalenkiewicz, Andrew (NIH/NICHD) [F] wrote:
>
> I am attempting to use a gaussian output file to generate a mol2 file
> with the correct information to generation force field libraries for an
> MD simulation. I tried the following command:
>
> antechamber -fi gout -fo mol2 -i gaussian.log -o mol.mol2 -c resp
>
> This invariably gives the error:
>
> Error: cannot run "/usr/local/apps/amber/amber14//bin/espgen -o
> ANTECHAMBER.ESP -i gaussian.log" in resp() of charge.c properly, exit
Can you send (maybe offline to david.case.rutgers.edu) your gaussian.log
file?
This would help in (a) figuring out what the error really is; (b) fixing
antechamber to provide better error messages. What you are getting above
is correct, but (almost) completely uninformative.
....thx....dac
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Received on Tue Sep 15 2015 - 15:00:03 PDT
