Hi,
does anyone know how to get Fe4S4 Clusters into amber?
antechamber does not like it:
Warning: the assigned bond types may be wrong, 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
(4) increase PSCUTOFF in define.h and recompile bondtype.C
as mopac does not know anything about Fe
--
Joachim
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Received on Sun Jun 01 2008 - 06:07:54 PDT
