Dear Amber users,
I am trying to generate the prep files for the system [fe3s4]+1 using
antechamber module and subsequently produce a force field for this ligand. The
command i am using is: antechamber -i *.log -fi gout -o *.in -fo prepi -c resp
The error message is :
Amber8 Module: resp
Unit 10 Error on OPEN: ANTECHAMBER.ESP
Amber8 Module: resp
Unit 10 Error on OPEN: ANTECHAMBER.ESP
The *.in file created is as follows:
0 0 2
This is a remark line
molecule.res
MOL INT 0
CORRECT OMIT DU BEG
0.0000
1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
4 S1 DU M 3 2 1 1.540 111.208 180.000 -0.27510
5 X 1 0 1 4.438 0.000 180.000 0.00000
6 X 1 0 1 4.438 0.000 180.000 0.00000
7 X 1 0 1 4.438 0.000 180.000 0.00000
8 X 1 0 1 4.438 0.000 180.000 0.00000
9 X 1 0 1 4.438 0.000 180.000 0.00000
10 X 1 0 1 4.438 0.000 180.000 0.00000
LOOP
IMPROPER
DONE
STOP
What can be the the possible problem? Urgent help is needed.
Thanks a lot in advance.
P.S.: I have not optimised the [fe3s4]+1 structure using Gaussian 03 as it was
facing SCF convergence problem even with scf=(maxcyc=1000) and scf=qc. So I have
done a single point calculation at HF level using 6-31+g(d) for s and lanl2dz
for fe. I have used the corresponding Gaussian output *.log for resp fitting
using antechamber module in AMBER8.
Best Regards,
Moitrayee Bhattacharyya
Molecular Biophysics Unit
Indian Institute of Science
Bangalore- 560 012
India.
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Received on Sun Sep 07 2008 - 06:07:25 PDT
