ADL: dont know what this means...???

namita at ncbs.res.in namita at ncbs.res.in
Fri Mar 28 04:27:35 PDT 2008


Dear users

Thanks for all the help given so far in helping me solve my issues. To an
extent I have succeeded in resolving many of my problems but again I face
many more...pls do help me this time again...

I try to save in my receptor molecule (which is generated by modeller) in
pdbqt format. (Grid -> Macromolecule -> Choose)and then saves the molecule
in pdbqt. when I try opening this molecule again it asks me whether i need
to preserve charges or add gasteiger charges to it. Either i say no or yes
to that option it gives me a warning message like this :

Non-integral charge on molecule:- -6.075

correct 11 residues:
HIS1 0.055
GLN13 0.006
LYS27 0.006
TYR44 0.03
PRO45 0.03
GLU69 0.029
PRO70 0.03
ARG104 0.029
PRO105 0.03
ASN196 0.006
PRO473 0.058
Charges should be corrected in written output file!

I would like to know how and where do i need to add these charges? Are
they talking about the .pdbqt output file??

Please help...any help would be greatly appreciated.

Thanks
Namitha



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