edu.duke.cs.osprey/edu.duke.cs.osprey.gui.forcefield.amber/AmberForcefieldParams/AtomPairsParams

AtomPairsParams

inner class AtomPairsParams(top: AmberTopology.Mapped, indexToTop: Map<Int, Map<Int, Int>>) : ForcefieldParams.AtomPairsParams
Content copied to clipboard

Functions

Link copied to clipboard
open operator override fun get(moli1: Int, atomi1: Int, moli2: Int, atomi2: Int, dist: Int?): AmberForcefieldParams.AtomPairParams?
Content copied to clipboard

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

Properties

Link copied to clipboard
val indexToTop: Map<Int, Map<Int, Int>>
Content copied to clipboard
Link copied to clipboard
val top: AmberTopology.Mapped
Content copied to clipboard