Ho all
Recently I'm trying to do protein-ligand docking with rosetta scripting interface
what I want to do is to incorporate charge grid in rosetta script xml file as shown below
<SCORINGGRIDS ligand_chain="X" width="25" name="charge">
<ChargeGrid grid_name="charge" weight="1.0"/>
</SCORINGGRIDS>
.
.
.
<MOVERS>
<Transform name="transform" chain="X" box_size="27.0" move_distance="0.2" angle="20" cycles="500" repeats="1" temperature="5" grid_set="charge"/>
But when I do run with these xml file I got segmentation fault .
So when I look at the log file
I saw very high grid score like below
Accepted pose with grid score: -6.53871e+11
What could be the problem?
Any suggestion would be welcomed
Thanks
Jong hui