AMBER Archive (2008)

Subject: AMBER: Iron-Sulfur Cluster

From: Joachim Reichelt (Joachim.Reichelt_at_helmholtz-hzi.de)
Date: Fri May 30 2008 - 04:46:30 CDT

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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