AMBER Archive (2008)

Subject: AMBER: Iron-Sulfur Cluster

From: Joachim Reichelt (
Date: Fri May 30 2008 - 04:46:30 CDT


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

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)