AMBER: Antechamber

From: Beale, John <>
Date: Thu, 19 Apr 2007 08:51:03 -0500

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

Can someone suggest a workaround for this?


John Beale




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Received on Sun Apr 22 2007 - 06:07:28 PDT
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