Molecular dynamics simulation

Patent Pending A molecular dynamics simulation requires the definition of a potential function, or a description of the terms by which the particles in the simulation will interact. In chemistry and biology this is usually referred to as a force field. Potentials may be defined at many levels of physical accuracy; those most commonly used in chemistry are based on molecular mechanics and embody a classical treatment of particle-particle interactions that can reproduce structural and conformational changes but usually cannot reproduce chemical reactions.