Infentory is an inventory of tutorials and example files for the infretis software.
- 🟣 puckering is an in-depth and somewhat timely tutorial using GROMACS, given as an exercise in a molecular modeling course
- 🔵 infinit_nh3_inversion - a system illustrating the use of the
functionality - 🟢 water_dissociation is a very basic tutorial with LAMMPS
- 🟡 2d_potential is a simple 2D toy sytem with the ASE engine, reproducing a pyretis example
- 🟠 chignolin contains some information on infretis input and output files, and how to interpret the output of the WHAM analysis
- 🔴 openmm_nacl_dissociation WIP tutorial on how to use OpenMM with infretis
- 🟤 pore_formation Open a pore in a lipid bilayer with infinit.
- ⚫ sodium chloride dissociation Tutorial on how to use AMS with ReaxFF with NaCl dissociation in water as an example
Some of the example systems are not directly runnable out of the box, as initial paths are not provided, but they can be generated with infinit.