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Update README.md
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NDoering99 authored Jul 24, 2024
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Expand Up @@ -109,9 +109,10 @@ Start the analysis with the following Inputs:

-d = trajectory file of the simulation (in .dcd format)

#### Optional:
-n = Ligand name (3 letter code in PDB)

#### Optional:

-l = Ligand in SDF format

-b = binding mode threshold. Is used to remove interactions under the defined procentual occurence from the binding mode generation. The default is 40% (accepted values: 0-100)
Expand All @@ -138,6 +139,8 @@ Start the analysis with the following Inputs:

--watereps = the EPS of the clustering part during the water analysis. will only result in something if "-w True" is added. Accepts float (in Angstrom).

--figure = File type for the figures, default is png. Can be changed to all file types supported by matplotlib.

#### Command line example with default values

openmmdl_analysis -t {path/to/topology} -d {path/to/trajectory} -n {Ligand_name}
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