AMBER Archive (2007)

Subject: RE: AMBER: Antechamber

From: Junmei Wang (jwang_at_encysive.com)
Date: Thu Apr 19 2007 - 08:58:14 CDT


Hi, John,
There is no limitation on molecular weight, even number of atoms in a
molecule. Please generate an ac or mol2 file with antechamber to double
check the connectivity. If you attach the file of the molecule, I can
help you to find the problem.
 
All the best
 
Junmei
 
 

        Is there a molecular weight limitation in antechamber? I have
been trying to load a series of penicillins into antechamber. The
molecules with small side chains work just fine, but as the side chains
increase in size I get an antechamber message that says:

         

        For atom [11]:O the best APS is not aero, exit

         

        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

         

        I have verified that the structures and connectivities are
correct.

         

        This seems to occur when the number of electrons in the system
exceeds 200.

        Can someone suggest a workaround for this?

         

        John Beale

         

         

         

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu