AMBER Archive (2008)

Subject: AMBER: antechamber cannot generate prep files

From: moitrayee_at_mbu.iisc.ernet.in
Date: Thu Sep 04 2008 - 06:47:17 CDT

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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