Data supporting: "Calcium-driven In Silico Inactivation of a Human Olfactory Receptor"

In this repository we deposited trajectories and input files for the paper "Calcium-driven In Silico Inactivation of a Human Olfactory Receptor". The data is organised as follow: DATA: CA / NA / NO_IONS / NEUTRAL centroid.pdb # centroid calculated with GMX step5_input.gro # input file from CHARMM GUI topol.top # topol file from CHARMM GUI MDPs # folder containing mdp files from CHARMM GUI toppar # folder containing topology files from CHARMM GUI TRJs: CA / NA / NO_IONS / NEUTRAL ref.pdb # reference pdb file trj1.xtc # trajectory from replica 1 trj2.xtc # trajectory from replica 2 trj3.xtc # trajectory from replica 3 trj4.xtc # trajectory from replica 4 trj5.xtc # trajectory from replica 5 trj6.xtc # trajectory from replica 6 (NEUTRAL only)