Expansion Collective Variables

Expansion collective variables (ECVs) are used to define the expanded ensemble to be sampled by OPES_EXPANDED. See Ref.[73] for details. ECVs take as argument some underlying colvar and have as output components the same colvars.

The following list contains the expansion CVs available in the OPES module.

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.