Series of scripts to study permeation of gas molecules through membrane proteins
- Implicit_Ligand_Sampling/ILS.tcl: Used to run implicit lig. samp. to calculate and obtain a 3d representation of free energy of permeation of a gas molecule within the protein
- Explicit_Ligand_Sampling/build/*: series of scripts to build a system with which you could perform flooding simulations
- Explicit_Ligand_Sampling/Analysis/perm_count_classed.*tcl: scripts to evaluate the number of permeations through protein during flooding simulation.