xtck

This program performs analysis of a K channel simulation.

###Instalation###

gfortran -O2 -o xtck xtck.f -lxdrf -L ./xtc.gfortran

xdrf library is required and attached (version 1.2, see xtc.gfortran directory)

The binaries are also included and compiled using GNU Fortran (SUSE Linux) 4.8.5 on the x86_64 architecture with openSuse Leap version 42.3


###Usage###

xtck requires two input files: a structure file (in the .gro format) and the trajectory file (in the .xtc format)

Then to run the program type a terminal window:

xtck start.gro traj.xtc 

The tool produces several output (.dat) files describing several properties of a channel.

For the current manuscript however, only 4 properties were used: 

- number of K ions permeating in the outward ('up') direction (perm_up.dat), for current estimation

- number of water molecules permeating in the outward direction (perm_water_up.dat, Fig S7)

- position of K ions in the selectivity filter (k_in_filter_zreal.dat, Fig 3)

- occupancy of the selectivity filter (Fig 4), based on the last column in stdout, which lists whether sites S0-S6 are occupied by ion (K), water molecule (W) or empty (0)



