AtomPairsParams

An opaque type the parameterizer can use to store parameters for a atom pairs.

Functions

abstract operator fun get(moli1: Int, atomi1: Int, moli2: Int, atomi2: Int, dist: Int?): ForcefieldParams.AtomPairParams?

Return the forcefield parameters for this atom pair interaction, if any. Dist, if null, indicates unconnected