Predictions for water clusters from a first-principles two- and three-body force field Urszula Góra; Wojciech Cencek; Rafał Podeszwa; Ad van der Avoird; Krzysztof Szalewicz
https://doi.org/10.1063/1.4875097
We have developed in-house code using FORTRAN 90 to conduct classical molecular dynamics simulations. This code utilizes a rigid body mechanism implemented through quaternion algorithms. We have also designed a specialized force field specifically for both rigid and flexible water monomers, incorporating explicit 2-body, 3-body, and N-body induction components.
Author of the code: Ommair Ishaque Graduate Student University of Delaware