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Using data from 0.9.3 series for simple docking
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tutorials/0.9.3/simple_docking/index.md

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@@ -24,20 +24,20 @@ Create a directory and copy the sample data provided.
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```bash
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mkdir test
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cd test
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curl -O https://github.com/raw/lightdock/lightdock.github.io/master/tutorials/examples/2UUY/2UUY_rec.pdb
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curl -O https://github.com/raw/lightdock/lightdock.github.io/master/tutorials/examples/2UUY/2UUY_lig.pdb
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curl -O https://github.com/raw/lightdock/lightdock.github.io/master/tutorials/0.9.3/simple_docking/data/2UUY_rec.pdb
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curl -O https://github.com/raw/lightdock/lightdock.github.io/master/tutorials/0.9.3/simple_docking/data/2UUY_lig.pdb
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```
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## 2. LightDock setup
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Please execute the `lightdock3_setup.py` command to prepare your LightDock simulation, an output similar to this will be displayed:
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```bash
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usage: lightdock3_setup [-h] [-s SWARMS] [-g GLOWWORMS] [--seed_points STARTING_POINTS_SEED]
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[--noxt] [--noh] [--now] [--verbose_parser] [-anm]
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[--seed_anm ANM_SEED] [-ar ANM_REC] [-al ANM_LIG] [-r restraints]
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[-membrane] [-transmembrane] [-sp] [-sd SURFACE_DENSITY]
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[-sr SWARM_RADIUS] [-flip]
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usage: lightdock3_setup [-h] [-s SWARMS] [-g GLOWWORMS] [--seed_points STARTING_POINTS_SEED] [--noxt] [--noh] [--now]
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[--verbose_parser] [-anm] [--seed_anm ANM_SEED] [--anm_rec_rmsd ANM_REC_RMSD]
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[--anm_lig_rmsd ANM_LIG_RMSD] [-ar ANM_REC] [-al ANM_LIG] [-r restraints] [-membrane]
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[-transmembrane] [-sp] [-sd SURFACE_DENSITY] [-sr SWARM_RADIUS] [-flip] [-fd FIXED_DISTANCE]
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[-spr SWARMS_PER_RESTRAINT] [--ds] [-V]
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receptor_pdb_file ligand_pdb_file
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lightdock3_setup: error: the following arguments are required: receptor_pdb_file, ligand_pdb_file
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```
@@ -134,6 +134,7 @@ Once the simulation is finished, the results will appear inside each of the `swa
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**TIP** If for any reason the setup stage fails, please remove all generated files before trying again. E.g: `rm -rf lightdock* setup.json init/ swarm_*`
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{: .notice--info}
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## 3. LightDock simulation
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Once the setup is successful, execute the `lightdock3.py` command in order to run your first LightDock simulation. If you execute `lightdock3.py` without arguments a help menu will appear.
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