van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions

• Published in: Journal of molecular modeling Vol. 26; no. 11; p. 315
• Main Authors: Lu, Tian, Chen, Qinxue
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.11.2020; Springer Nature B.V
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Electrostatics; Molecular Medicine; Original Paper; Theoretical and Computational Chemistry; Intermolecular interaction; Vvan der Waals; Cyclocarbon; Adsorption; Multiwfn; Electrostatic potential
• ISSN: 1610-2940; 0948-5023; 0948-5023
• DOI: 10.1007/s00894-020-04577-0

Electrostatics and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other species, while the role of vdW potential was less recognized and has long been ignored. In this paper, we explicitly present definition of vdW potential, describe its implementation details, and demonstrate its important practical values by several examples. We hope this work can arouse researchers’ attention to the vdW potential and promote its application in the studies of weak interactions. Calculation, visualization, and quantitative analysis of the vdW potential have been supported by our freely available code Multiwfn ( http://sobereva.com/multiwfn ).