Mfe.py

MFE - by Junjun

MFE approximation of residue ionization energy. This is the command line version of the web-interfaced analysis tool.

Synopsis mfe.py res_id titration_point [pH_cutoff]

Description res_id is the identification string of an ionizable residue, as appeared in file "pK.out" titration_point is the titration point that mfe is carried out. If this number is between two titration values of Monte Carlo simulations, a linear interpolation will be performed. pH_cutoff is the cutoff value in unit pH of printing residue pairwise interaction. It is an optional argument, without which all pairwise interactions will be printed out.