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Update README.md
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carlocamilloni authored Jan 15, 2024
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Expand Up @@ -7,22 +7,22 @@ Usage:
python make_mat.py --histo <histogram_directory> --target_top <target_topology> --mego_top <mego_topology> [--inter] [--out <output_path>] [--out_name <output_name>] [--proc <num_processes>] [--cutoff <max_cutoff>]
```
Parameters:
```
--histo: Path to the directory containing the histograms.
Histogram files should contain the prefix "intra_" for intramolecular contact descriptions and "inter_" for intermolecular.

`--histo`: Path to the directory containing the histograms.
Histogram files should contain the prefix "intra_" for intramolecular contact descriptions and "inter_" for intermolecular.

--target_top: Path to the topology file of the system on which the histograms were calculated.
`--target_top`: Path to the topology file of the system on which the histograms were calculated.

--mego_top: Path to the standard multi-eGO topology of the system generated by pdb2gmx.
`--mego_top`: Path to the standard multi-eGO topology of the system generated by pdb2gmx.

--inter: Flag to indicate that the calculation is adapted to intermolecular histograms. If not provided, intramolecular calculations are assumed.
`--inter`: Flag to indicate that the calculation is adapted to intermolecular histograms. If not provided, intramolecular calculations are assumed.

--out: Optional parameter to set the output path. Default is the current directory.
-`-out`: Optional parameter to set the output path. Default is the current directory.

--out_name: Optional parameter to set the output name of files. It will be added to the default one.
`--out_name`: Optional parameter to set the output name of files. It will be added to the default one.
Example: intermat_<out_name>_mi_mj.ndx or intramat_<out_name>_mi_mj.ndx

--proc: Optional parameter to set the number of processes to perform the calculation. Default is 1.
`--proc`: Optional parameter to set the number of processes to perform the calculation. Default is 1.

--cutoff: The maximum cutoff used for the accumulation of the histograms.
```
`--cutoff`: The maximum cutoff used for the accumulation of the histograms.

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