Module: opes

Description Usage
Information about the module
Authors: authors used in 9 tutorialsused in 83 eggs

Details

Actions

The following actions are part of this module

Name Description
ECV_CUSTOM Use some given CVs as a set of expansion collective variables (ECVs).
ECV_LINEAR Linear expansion, according to a parameter lambda.
ECV_MULTITHERMAL Expand a simulation to sample multiple temperatures simultaneously.
ECV_MULTITHERMAL_MULTIBARIC Expand a simulation to sample multiple temperatures and pressures.
ECV_UMBRELLAS_FILE Target a multiumbrella ensemble, by combining systems each with a parabolic bias potential at a different location.
ECV_UMBRELLAS_LINE Target a multiumbrella ensemble, by combining systems each with a parabolic bias potential at a different location.
OPES_EXPANDED On-the-fly probability enhanced sampling with expanded ensembles for the target distribution.
OPES_METAD On-the-fly probability enhanced sampling with metadynamics-like target distribution.
OPES_METAD_EXPLORE On-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode.