[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

maxbat



Dear modellers,

I am trying to model a non-heme iron center within a protein. The iron
molecule has 5 ligands (4 nitrogens from His-residues
and a Glu sidechain) and 6 bonds to these ligands have to be considered.

I succeeded with the reproduction of the binding geometry of a single
his or the glu-sidechain by definition of
a his and a glu patch. But trying to introduce all necessary 5 patches
simultaneously, I get the following terminating error message
in the log file:

mkbnds__E> # of bonds/atom wrong; possibly increase maxbat
                     atom indices in bond:    49   55
                     their bonds         :     3    6

So, six bonds seem to be too many for Fe according to modeller ...?
Can anybody help me with this. I did not find anything about "maxbat" in
the modeller manual.
How can I increase "maxbat" ?
Thanks in advance.

Best regards,

Oliver.

--
*******************************************

Oliver Hucke
Institut fuer Physikalische Chemie II
Universitaet Freiburg
Albertstr. 23a
79104 Freiburg
Germany

Tel.: ++49-761-203-6179
Fax : ++49-761-203-6189

*******************************************