AMBER: antechamber

From: Guanglei Cui <>
Date: Tue, 04 May 2004 22:49:28 -0400

Dear all,

When I used antechamber for some small organic molecule, for example,

antechamber -i fpph.esp.log -fi gout -o fpph.mol2 -fo mol2 -c resp

It gave me the following warning message:

Cannot successfully assign bond type for this molecule, please :
(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

However, I loaded fpph.mol2 into tleap and checked it, it appeared to be
fine. Can anyone tell me what might cause the above warnings? Thanks in


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Received on Wed May 05 2004 - 04:53:00 PDT
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