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
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Received on Sun Apr 22 2007 - 06:07:29 PDT
