On Mon, Jan 10, 2011, Ed Pate wrote:
>
> I am trying to use antechamber (Amber 11, ambertools 1.4) to generate a
> .prep file for an organic molecule (45 atoms) from a Gaussian09 output
> file. I am getting errors. The Gaussin09 job appears to have converged
> and terminated normally. The output is in the file stlc.log. My
> antechamber command was
>
> antechamber -i stlc.log -fi gout -o stlc.prepi -fo prepi -c resp -s 2 -nc
> -1
>
> The output was
>
> Running: /opt/amber11/bin/bondtype -j full -i ANTECHAMBER_BOND_TYPE.AC0 -o
> ANTECHAMBER_BOND_TYPE.AC -f ac
>
> Running: /opt/amber11/bin/atomtype -i ANTECHAMBER_AC.AC0 -o
> ANTECHAMBER_AC.AC -p gaff
>
> Running: /opt/amber11/bin/espgen -o ANTECHAMBER.ESP -i stlc.log
>
> Info: the number of the ESP exceeds the MAXESP(20000),extend the size and
> reallocate the memory automatically
This *sounds* OK, but look at the ANTECHAMBER.ESP file to see if is was really
created, and/or has any obvious errors.
>
> Running: /opt/amber11/bin/respgen -i ANTECHAMBER_RESP.AC -o
> ANTECHAMBER_RESP1.IN -f resp1
>
> Running: /opt/amber11/bin/respgen -i ANTECHAMBER_RESP.AC -o
> ANTECHAMBER_RESP2.IN -f resp2
>
> Running: /opt/amber11/bin/resp -O -i ANTECHAMBER_RESP1.IN -o
> ANTECHAMBER_RESP1.OUT -e ANTECHAMBER.ESP -t qout
>
> Unit 10 Error on OPEN: ANTECHAMBER.ESP
Again, check all the output files for these steps to see if you can find any
problems. The fact that ANTECHAMBER.ESP can't be opened is suggestive.
...good luck...dac
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Received on Tue Jan 11 2011 - 12:30:02 PST
