On Wed, Feb 06, 2013, S??ren Wacker wrote:
> In my case I already used
>
> #HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt iop(6/50=1)
>
> as input for G09. Still it does not work with ambertools12 but with
> ambertools11.
>
> antechamber -i ligand.out -fi gout -o ligand-resp.mol2 -fo mol2 -c resp
> -nc 0 -at gaff -rn MOL
> espgen cannot deal with Gaussian 09 log file, please generate Gaussian
> 09 ESP file using iop(6/50=1) and rerun espgen
> Error: cannot run "/home/swacker/Programme/amber12/bin/espgen -o
> ANTECHAMBER.ESP -i ligand.out" in resp() of charge.c properly, exit
>
> Is there anything wrong with the input?
This is a known bug. The author of the program has not had time to look at
it, and it hasn't filtered up to anyone else's to-do list either. It will
probably get addressed as we prepare for upgrades in the next couple of
months.
Thanks for the report...dac
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Received on Wed Feb 06 2013 - 05:00:04 PST
