diff --git a/README.md b/README.md index 900d8ae2..3eb929b8 100644 --- a/README.md +++ b/README.md @@ -106,22 +106,36 @@ Start the analysis with the following Inputs: #### Mandatory: -t = topology file of the simulation (in .pdb format) + -d = trajectory file of the simulation (in .dcd format) #### Optional: -n = Ligand name (3 letter code in PDB) + -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) + -df = Dataframe (use if the interactions were already calculated, default name would be "interactions_gathered.csv") + -m = minimal transition threshold. Is used for the display of the binding mode transitions in the Markov state chains network figure. The default value is 1 + -c = CPU count, specify how many CPUs should be used, default is half of the CPU count. + -p = Generate .pml files for pharmacophore visualization. The default is False (accepted values: True/False) + -s = special ligand name to calculate interactions with special ligands. + -nuc = Treat nucleic acids as receptor + -pep = Calculate interactions with peptides. Give the peptide chain name as input. Defaults to None + -ref = Add a reference PDB to renumber the residue numbers. Defaults to None (accepted values: str of PDB) + -r = Calculate the RMSD difference between frames. The default is False (accepted values: True/False) + -w = stable-water-analysis. Defines if the analysis of stable water molecules should be performed. The default is False (accepted values: True/False) + --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). #### Command line example with default values