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A small collection of scripts and tools that might help you using MCCE.

  2. Create topology files (.tpl)
    • mk_iatom - Creates CONFLIST, NATOM, IATOM, and ATOMNAME from a pdb file.
    • - check the overall charge
  3. Improve MCCE calculation
  4. Data Analysis
    • - Mean field approximation of residue ionization energy
    • closeup - Measure the distance of each atom to given [x,y,z]
    • - 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
    • - Subtract two columns from different files (e.g. ionization occupancy output)
  5. Data Visualization
    • - converts step2_out.pdb with the help of fort.38 into a "viewable" pdb file using the most occupied conformers.
  6. Input Data Manipulation
    • addgold - Step2 -
    • switchoff - Step3 -
    • zopp - Manipilates energy lookup table energies.opp in working directory

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