ADL: Magnezium charge and error message from autodock4
tangmanshu at yahoo.com
Mon Oct 15 15:44:52 PDT 2007
I'm new in this field and is trying to dock some
small compounds to a protein.
One question I'm facing all the time is that
autodock tools always says the magnezium within the
protein is not charged.When I tried to preparing the
flexible residue file a python shell display some
error message. first is "unable to assign valence to
Mg, Unable to assign HAD type to Mg, " followed by
"Sorry, there are no Gasteiger parameters available
for Mg. Unable to assign MAP type to atom Mg" then is
several line of red words:
line 714, in tryto
result = apply( command, args, kw )
line 371, in doit
line 413, in setAutoFlexFields
rotatables = rbs.select(bondlist).....
Could someone tell how to add charge to the magnezium
and what's the meaning of the red line message and how
to deal with it?
Thanks in advance!
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