Input file format

All input for the metafalcon program is stored in the file meta-config.json. Json files basically look like nested python dictionaries and can easily be loaded into a python script:

import json
with open("meta-config.json") as f:
    config = json.load(f)

Writing json-files works similarly:

with open("meta-config.json", "w") as f:
    json.dump(config, f)

The meta-config.json file has the following structure:

{
  "molecular dynamics": {
    ...
  },
  "metadynamics": {
    ...
  },
  "metadynamics_multistate": {
    ...
  },
  "analyze": {
    ...
  }
}

In principle it is possible to build the input file by hand, but it is much more convenient to use the GUI application.