Custom Enhanced Sampling

Desmond is capable of performing umbrella sampling for potentials that can be expressed as functions of the coordinates of a subset of particles through its enhanced sampling plugin. This technically acts as a "plugin" (being applied periodically during a simulation), but its usage is quite different – requiring a separate input file, and using a custom interpreter and scripting language.

The output of the enhanced sampling plugin is dependent on the scripted configuration. Users have full control over what gets outputted, and specify the output filename, values, and frequency within the input to the plugin.