Class InteractionTerm


  • public class InteractionTerm
    extends java.lang.Object
    ProteinLigandTerm is used to represent the energy between 2 atoms. The function can be divider into 3 parts: - Linear part for the very short distances <1A (to avoid extreme derivates) - Statistics derived potential when the data is enough to have a dependable function - Lennard-Jones 8-4 VDW when stats are not available
    • Field Detail

      • rik2

        public double rik2
    • Method Detail

      • getFGValue

        public final double getFGValue​(double[] gradient)