infentory

An inventory of example systems for the infretis software.

These examples are not directly runnable out of the box, as initial paths are not provided.

Initial paths

One strategy to generate initial paths is via the inftools functionality:

# running in the the chignolin folder
inft generate_zero_paths -toml infretis.toml -conf initial.xyz -maxlen 100

This generates paths in the [0-] and [0+] ensembles. You can then follow the initial-path procedure in the puckering tutorial to push the system over the barrier using path-sampling.