Processed splitting algorithms for rigid-body molecular dynamics simulations.
An approach for integration of motion in many-body systems of interacting polyatomic molecules is proposed. It is based on splitting time propagation of pseudovariables in a modified phase space, while the real translational and orientational coordinates are decoded by processing transformations. This allows one to overcome the barrier on the order of precision of the integration at a given number of force-torque evaluations per time step. Testing in dynamics of water versus previous methods shows that the algorithms obtained significantly improve the accuracy of the simulations without extra computational costs.
Institute for Condensed Matter Physics, 1 Svientsitskii Street, UA-79011 Lviv, Ukraine.
Igor P
IP
Omelyan