Antechamebr is developed to handle organic molecules. It does can handle
some inorganic molecules, but not all. For your molecule, you may try "-j
5" flag when running antechamber.
Best
Junmei
On Wed, Feb 27, 2008 at 11:55 PM, aneesh cna <aneeshcna.gmail.com> wrote:
> Respected Users
>
> I am using version 9.0 of Amber .
> I did the gaussian calculation for a charged molecule PF6, to find its ESp
> charges. While generating the prepi file using the Antechamber module in
> Amber I got the following error:
>
> For atom[1]:P1, 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
>
>
> What is the reason for such error?
> I tried checking the gaussian output file but the structure obtained from
> the gaussian is looking fine
> Expecting an early reply
>
> Thanks
> Aneesh
>
>
>
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Mar 02 2008 - 06:07:24 PST
