v0.2.0

Changelog

0.2.0 - 2023-08-03

Added

• Command-line interface following GROMACS style
• Two methods, cross and jump, for computing current
• set_coord() and set_trajs() for specifying coordinate and trajectory files
• Channel.detect_sf() for showing the identified constituent atoms for SF
• Users now can adjust the radius of the binding site using keyword bs_radius in Channel.run(). Default: 4.0 (Angstrom)

Changed

• FindCycles renamed to find_cycle
• permeationMFPT renamed to mfpt
• plotCycles renamed to plot_cycle
• plotNetFlux renamed to plotNetFlux
• computeStats renamed to compute_stats
• Charge-scaling tutorial updated