AMBER Archive (2007)

Subject: AMBER: Antechamber

From: Beale, John (jbeale_at_stlcop.edu)
Date: Thu Apr 19 2007 - 08:51:03 CDT

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

 

 

 

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