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Update README.md
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dkoes committed Jan 14, 2021
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Expand Up @@ -82,23 +82,23 @@ Usage
=====

To dock ligand `lig.sdf` to a binding site on `rec.pdb` defined by another ligand `orig.sdf`:

```gnina -r rec.pdb -l lig.sdf --autobox_ligand orig.sdf -o docked.sdf.gz
```
gnina -r rec.pdb -l lig.sdf --autobox_ligand orig.sdf -o docked.sdf.gz
```

To perform docking with flexible sidechain residues within 3.5 Angstroms of `orig.sdf` (generally not recommend unless prior knowledge indicates pocket is highly flexible):

```gnina -r rec.pdb -l lig.sdf --autobox_ligand orig.sdf --flexdist_ligand orig.sdf --flexdist 3.5 -o flex_docked.sdf.gz
```
gnina -r rec.pdb -l lig.sdf --autobox_ligand orig.sdf --flexdist_ligand orig.sdf --flexdist 3.5 -o flex_docked.sdf.gz
```

To perform whole protein docking:

```gnina -r rec.pdb -l lig.sdf --autobox_ligand rec.pdb -o whole_docked.sdf.gz --exhaustiveness 64
```
gnina -r rec.pdb -l lig.sdf --autobox_ligand rec.pdb -o whole_docked.sdf.gz --exhaustiveness 64
```

To minimize and score ligands `ligs.sdf` already positioned in a binding site:

```gnina -r rec.pdb -l ligs.sdf --minimize -o minimized.sdf.gz
```
gnina -r rec.pdb -l ligs.sdf --minimize -o minimized.sdf.gz
```


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