Dear All,
I see this questions on this discussion group but never found solutions.
I am running antechamber and it gives following error
Unit 10 Error on OPEN: ANTECHAMBER.ESP
Unit 3 Error on OPEN: qout
Cannot open charge file to read: QOUT , exit
So, I run again using "-s 2" option to see more info and this gives
[sjang.sjang c]$ antechamber -i C-terminal-aC-no-water-single-point.out -fi
gout -o a.mol2 -fo mol2 -c resp -s 2
Running: /usr/local/amber11/bin/bondtype -j full -i
ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac
Info: Bond types are assigned for valence state 23 with penalty of 1
Running: /usr/local/amber11/bin/atomtype -i ANTECHAMBER_AC.AC0 -o
ANTECHAMBER_AC.AC -p gaff
Running: /usr/local/amber11/bin/espgen -o ANTECHAMBER.ESP -i
C-terminal-aC-no-water-single-point.out
Running: /usr/local/amber11/bin/respgen -i ANTECHAMBER_RESP.AC -o
ANTECHAMBER_RESP1.IN -f resp1
Running: /usr/local/amber11/bin/respgen -i ANTECHAMBER_RESP.AC -o
ANTECHAMBER_RESP2.IN -f resp2
Running: /usr/local/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: /usr/local/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
[sjang.sjang c]$
I checked the file. Clearly, the file "ANTECHAMBER.ESP" is not generated.
So I tried
espgen -o ANTECHAMBER.ESP -i N-terminal-aC-no-water-single-point.out
Cannot open a file to write, exit
Therefore, esgen can not generate the file somehow.
Any help will be appreciated.
Thanks.
SJ
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Received on Sat Sep 03 2011 - 02:00:02 PDT
