In computational chemistry and molecular dynamics, the combination rules or combining rules are equations that provide the interaction energy between two dissimilar non-bonded atoms, usually for the part of the potential representing the van der Waals interaction.[1] In the simulation of mixtures, the choice of combining rules can sometimes affect the outcome of the simulation.[2]
- ^ Halgren, Thomas A. (September 1992). "The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters". Journal of the American Chemical Society. 114 (20): 7827–7843. doi:10.1021/ja00046a032.
- ^ Desgranges, Caroline; Delhommelle, Jerome (14 March 2014). "Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. III. Impact of combining rules on mixtures properties". The Journal of Chemical Physics. 140 (10): 104109. Bibcode:2014JChPh.140j4109D. doi:10.1063/1.4867498. PMID 24628154.