MCCE/Tools

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


 * 1) web.site.for.scripts
 * 2) Create topology files (.tpl)
 * 3) * using mk_iatom - Creates CONFLIST, NATOM, IATOM, and ATOMNAME from a pdb file.
 * 4) * using MCCE - it will actually run the subroutine above :)
 * 5) * check the overall charge with sumup_charge.py
 * 6) Improve MCCE calculation
 * 7) * Remove unoccupied conformers - reduce_conf.py
 * 8) * Merge confomers - merge_pdb
 * 9) Data Analysis
 * 10) * Mean field approximation of residue ionization energy - mfe.py.
 * 11) * Measure the distance of each atom to given [x,y,z] - closeup
 * 12) * Calculate the RMSD between the specified conformer and other conformers in the same residue - res_confs.py.
 * 13) * Guess coupled residues - getinfo.
 * 14) * Split step2_out.pdb into conformers - split_conf
 * 15) Data Visualization
 * 16) * mostocc.py - converts step2_out.pdb with the help of fort.38 into a "viewable" pdb file using the most occupied conformers.
 * 17) Input Data Manipulation
 * 18) * Step2 - addgold.py addgold
 * 19) * Step3 - switchoff.py switchoff