Flux calculator


This tool calculates fluxes across either a whole bilayer or through a defined channel. The trajectory must have been treated with -pbc nojump and, if analyzing the flux through a channel, care must be taken to ensure the channel is kept whole in the trajectory (use -pbc cluster).

Please cite J. Am. Chem. Soc., 2017, 139 (7), pp 2664–2671 whenever using results generated by fluxer.py.

Check the script's project page for more information on usage and to submit bugs.