ADL: Magnezium charge and error message for flexible docking
tangmanshu at yahoo.com
Tue Oct 16 06:49:17 PDT 2007
Hi fellow autodockers
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!
Check out the hottest 2008 models today at Yahoo! Autos.
More information about the autodock