AMBER Archive (2006)

Subject: AMBER: Antechamber and gaussian questions

From: Fenghui Fan (fenghui_fan_at_yahoo.com)
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 input.ac. 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 gaussian.ac

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)
and/or
(2) adjust atom valence penalty parameters in APS.DAT,
and/or
(3) increase MAXVASTATE in define.h and recompile
bondtype.C
(4) increase PSCUTOFF in define.h and recompile
bondtype.C
    Be cautious, use a large value of PSCUTOFF (>10)
will significantly increase the computer time
Error: cannot run "/home/local/amber9/exe/bondtype -i
ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC
-f ac -j full" in judgebondtype() of antechamber.c
properly, exit

--------------------------

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

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.
http://new.mail.yahoo.com


--Link1--
%chk=molecule
#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 amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu