HBP Builder is a C language open source HBPs/HBMCs building toolkit. It implements an automated protocol to build various coarse-grained and fully atomistic structures of HBPs/HBMCs according to user’s specific requirements. Meanwhile, coarse-grained and fully atomistic output structures can be directly employed in popular simulation packages, including HOOMD, Tinker and Gromacs. Moreover, HBP Builder has an easy-to-use graphical user interface and the modular architecture, making it easy to extend and reuse it as a part of other program. (ref: Sci. Rep. 2016, 6, 26264.)

MembrFactory is a script written in Python 3.4+, which utilizes the GROMACS software package (version 5.0.7), RESP software and our program named “func” (written in C++). Based on this software, an all‐atom PA skin layer model of RO membrane can be automatically generated through a continuous workflow. After providing the necessary configuration files, the model building process can be started with the simple command “python MembrFactory”. MembrFactory can automatically create all kinds of PA layer model according to the monomer pair and the force field type as specified by the user. (ref: J. Comput. Chem. 2019, 40, 2432-2438.)