Dear Amber community:
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
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
Running: /opt/amber11/bin/resp -O -i ANTECHAMBER_RESP2.IN -o
ANTECHAMBER_RESP2.OUT -e ANTECHAMBER.ESP -q qout -t QOUT
Unit 3 Error on OPEN: qout
Cannot open charge file to read: QOUT , exit
All the ANTECHAMBER... files mentioned are in my working directory, except
ANTECHAMBER.ESP. There is also no QOUT file.
I would be grateful if someone could help me understand what my input
error is to generate the job failure.
Thanks,
Ed Pate
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jan 10 2011 - 20:00:02 PST
