Interface Sets

In transition interface sampling and related methods, we need to define a set of interfaces for each sampling transition. In OPS, this is essentially just a list of volumes. However, it can be useful for that list to carry some addition information (such as the associated collective variable), so the InterfaceSet is a way to package that information.

For TIS, you will usually use the VolumeInterfaceSet or PeriodicVolumeInterfaceSet.

Abstract classes

InterfaceSet(volumes[, cv, lambdas, cv_max, ...])

List of volumes representing a set of interfaces, plus metadata.

GenericVolumeInterfaceSet(cv, minvals, ...)

Abstract class for InterfaceSets for CVRange-based volumes.

Interface Sets for TIS

VolumeInterfaceSet(cv, minvals, maxvals[, ...])

InterfaceSet based on CVDefinedVolume.

PeriodicVolumeInterfaceSet(cv, minvals, maxvals)

InterfaceSet based on PeriodicCVDefinedVolume.