Input files and scripts to simulate the selectivity filter of the KcsA potassium ion channel with the Orb-d3-v2 universal neural network potential.
data contains data files required to initialise the simualtions and to produce the plots in the paper.
scripts contains scripts to run the simulations, analyse the simulations and produce the plots.
Paper is available at: https://arxiv.org/abs/2411.18931