Hi all

I had carried out a docking run using libdock and i got a successful result too in docking. I then tried out the score ligand poses protocol, wherein i used the dataset of ligands [vg20] and the receptor information to get the dock score of all the ligands.control ligands with the activity values were also loaded in this protocol, but the log file shows the below error:

The second line depicts that grid does not contain the ligand's surface, but how to incorporate the ligand surface in the grid. I tried expanding the sphere radius of the active site, still i am getting this error/.

pls help

LigSore1 & LigScore2 and its descriptors CANNOT be calculated accurately for ligand: vg20

The grid does NOT contain all of the ligand's surface.

Define a new site and/or increase the grid extension!