Figure 2From: Rapper tk: a versatile engine for discrete restraint-based conformational sampling of macromoleculesBasic concepts in Rapper tk. A sampler samples discrete conformational preferences (e.g. ϕ, ψ, ω). A builder uses the sample and calculates a set of unknown coordinates from a set of known coordinates (e.g. peptide building). A restraint checks that the calculated coordinates satisfy some geometric criterion (e.g. whether calculated C α coordinate lies within a spherical region).Back to article page