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charge grid in rosetta ligand docking using rosetta script

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charge grid in rosetta ligand docking using rosetta script
#1

 

 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

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Mon, 2022-01-17 23:53
syntekabio2019