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A small collection of scripts and tools that might help you using MCCE.
- Create topology files (.tpl)
- Improve MCCE calculation
- Data Analysis
- mfe.py - Mean field approximation of residue ionization energy
- closeup - Measure the distance of each atom to given [x,y,z]
- res_confs.py - Calculate the RMSD between the specified conformer and other conformers in the same residue
- getinfo - Guess coupled residues
- split_conf - Split step2_out.pdb into conformers
- cmp_yf.py - Subtract two columns from different files (e.g. ionization occupancy output)
- Data Visualization
- mostocc.py - converts step2_out.pdb with the help of fort.38 into a "viewable" pdb file using the most occupied conformers.
- Input Data Manipulation