charge grid in rosetta ligand docking using rosetta script

[Anonymous]

 

 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

[Author]

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