WIGGLE: a new constrained molecular dynamics algorithm in Cartesian coordinates (Q2566670)

Using a projection operator approach the authors reexamine the conventional theory of constrained molecular dynamics. They introduce new algorithm WIGGLE for molecular dynamics with some fast internal motions being frozen to increase the integration time step. Its efficiency is compared to that of other known algorithms RATTLE and SHAKE when applied to an octane molecule. New algorithm utilizes, at each time step, constrained accelerations derived from velocity adjustments to satisfy the hidden constraints, and provides both initial and final constrained values that are almost one order of magnitude closer to the desired values then these given by RATTLE. RATTLE and SHAKE use unconstrained accelerations from forces without any constraints. All three algorithms preserve the system's angular momentum if the potential and constraint equations are invariant under external rotations.