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AMBER Archive (2007)Subject: RE: AMBER: Antechamber
From: Junmei Wang (jwang_at_encysive.com)
Hi, John,
Is there a molecular weight limitation in antechamber? I have
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,
3) Increase MAXVASTATE in define.h and recompile
4) Increase PSCUTOFF in define.h and recompile bondtype.C
I have verified that the structures and connectivities are
This seems to occur when the number of electrons in the system
Can someone suggest a workaround for this?
John Beale
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