Dear All,
I am trying to calculate the partial charge of CH4 using antechamber
with RESP option. I generated the Gaussian 03 input file with:
antechamber -i ch4.pdb -fi pdb -o ch4.com -fo gcrt
I got:
--Link1--
%chk=MOL
#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt
remark line goes here
0 1
C 0.0000 -0.0000 0.0000
H 1.0920 0.0000 0.0000
H -0.3650 1.0290 0.0000
H -0.3640 -0.5150 0.8920
H -0.3640 -0.5150 -0.8920
This input file works well with Gaussian 03 and I got the ch4.log
file. But I get some problem with:
antechamber -i ch4.log -fi gout -o ch4.mol2 -fo mol2 -c resp -s 2
Here is the error message:
Running: /usr/softwares/amber8/exe/bondtype -i
ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac -j full
Running: /usr/softwares/amber8/exe/atomtype -i ANTECHAMBER_AC.AC0
-oANTECHAMBER_AC.AC -p gaff
Running: /usr/softwares/amber8/exe/espgen -o ANTECHAMBER.ESP -i ch4.log
Running: /usr/softwares/amber8/exe/respgen -i ANTECHAMBER_RESP.AC
-oANTECHAMBER_RESP1.IN -f resp1
Running: /usr/softwares/amber8/exe/respgen -i ANTECHAMBER_RESP.AC
-oANTECHAMBER_RESP2.IN -f resp2
Running: resp -O -i ANTECHAMBER_RESP1.IN -o ANTECHAMBER_RESP1.OUT
-eANTECHAMBER.ESP -t qout
Amber8 Module: resp
? FORTRAN Runtime Error:
? Attempt to read past end of file
? READ(UNIT=5,...
resp -O -i ANTECHAMBER_RESP2.IN -o ANTECHAMBER_RESP2.OUT -e
ANTECHAMBER.ESP -q qout -t QOUT
Amber8 Module: resp
? FORTRAN Runtime Error:
? Attempt to read past end of file
? READ(UNIT=5,...
Cannot open charge file QOUT , exit
Does anyone know the source of this problem?
Many thanks,
Lu Yang
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Received on Tue Aug 02 2005 - 02:53:01 PDT
