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
advance.
Regards,
Guanglei
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Received on Wed May 05 2004 - 04:53:00 PDT
