AMBER Archive (2006)

Subject: AMBER: Antechamber and gaussian questions

From: Fenghui Fan (
Date: Fri Nov 24 2006 - 16:04:40 CST

Dear all,

Attached are 3 files. First I use Antechamber to get a
gaussian input file, which is Then I run
gaussian to get the gaussian output file.Then I run
antechamber to get resp charges. However when I run
it, the following message occurs:


$AMBERHOME/exe/antechamber -fi gout -i gaussian.out -c
resp -fo ac -o

For atom[11]:Zn1, the best APS is not zero, exit
Warning: the assigned bond types may be wrong, please
(1) double check the structure (the connectivity)
(2) adjust atom valence penalty parameters in APS.DAT,
(3) increase MAXVASTATE in define.h and recompile
(4) increase PSCUTOFF in define.h and recompile
    Be cautious, use a large value of PSCUTOFF (>10)
will significantly increase the computer time
Error: cannot run "/home/local/amber9/exe/bondtype -i
-f ac -j full" in judgebondtype() of antechamber.c
properly, exit


Will you please tell me how can I get the right resp

I am looking forward to getting your reply.

Best regards.

Fenghui Fan

Do you Yahoo!?
Everyone is raving about the all-new Yahoo! Mail beta.

#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt

remark line goes here

0 1
    N -1.5610 -6.3170 13.8420
    H -1.1260 -7.1890 13.5780
    C -1.2580 -5.7560 15.1880
    H -2.1820 -5.5360 15.7030
    C -0.4500 -6.7740 15.9970
    H 0.3770 -7.1300 15.4040
    H -1.0860 -7.6050 16.2650
    S 0.1800 -5.9910 17.5030
    C -0.4460 -4.4700 15.0230
    O 0.6070 -4.4640 14.4180
   Zn 1.5170 -7.5220 18.5860

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to