Pore Generator for Molecular SimulationsΒΆ
This python package generates pore structures to be used in molecular simulations. For an overview of the programs operating principle, check out the corresponding publication Kraus et al. (doi:10.1080/08927022.2020.1871478). Additionally, tutorials for generating molecules and pores are provided.
Check out an exemplary workflow for using the PoreMS package to create a pore system and run molecular dynamics simulation using Gromacs.
To see the code, report a bug or contribute, please visit the github repository.