I am starting in the molecular docking field. I would like to have some help about this question. I have generated the grid.cnt, grid.ngr, grid.bmp files but I dont know where can I find or how can I generate the pairwise GB grids and the SA grids to do the calculation of the Zou GB/SA scoring function. I am using the Dock6.7
I would really appreciate all the help that can be provided! :)
Huge hugs!
Hi Stellamaris,
You can get a grid file by use of /usr/local/dock6/tutorials/solvent_scoring_demo/3_grid/solvent_grid.in.
Then add Zou GB/SA Score Parameters into a dock.in file, modify it, and dock.
http://dock.compbio.ucsf.edu/DOCK_6/dock6_manual.htm#ZouGBSA
Dear Dr. Ishikawa
Your help has been so useful and I have already calculated the GB and the SA grids. I really appreaciate the help that has been provided. ¡Thank you so much!
Sincerely,
Stellamaris
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