[Dock-fans] A huge difference in results

[hassan shallal]

Dear Dock users,

I am a beginner of using dock. I just have finished my first dock experiment
using the tutorials posted in
http://dock.compbio.ucsf.edu/DOCK_6/tutorials/index.htm.

I compared the results I obtained in My experiment (attached are two files,
My_flex_scored.mol2 and My_rigid_scored.mol2) and the results posted in the
tutorial
(attached are other two files, (Tutorial_flex_scored.mol2 and
Tutorial_rigid_scored.mol2).

I found that there is a good agreement between the obtained and the posted
VDW results. However, a huge difference within the range of 8-9 was observed
in
both the case of grid score and electrostatic interaction.

I actually have two questions:
The first: why this difference happened? is there a problem in my compilers
that has led to this difference? if yes, how can I solve it?
The second: how can I calculate the free energy of binding (delta G) by
using the above values?

I do appreciate any response to my issue
Great Regards
Hassan Shallal
University of the Pacific
California
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