Classical molecular simulation methods

Collaborators: Donald W. Noid and Bobby G. Sumpter, Chemical and Analytical Sciences Division, Oak Ridge National Laboratory

Polymer, biological, and other systems treated by molecular dynamics (MD), molecular mechanics (MM), normal coordinate analysis (NCA), and Monte Carlo (MC) methods consist of highly connected bond networks. The potential energy surfaces used to model these systems contain many-body chemically bonded interactions (stretch, bend, proper and improper torsion, and so on). The most expensive portion of the above methods is the computation of internal coordinates and their first and second derivatives; this has been an active area of research for us in the last several years.

Developments over the last several years include:

Current developments include: