Trotter derived algorithms for molecular dynamics with constraints: Velocity Verlet revisited

On the basis of the molecular dynamics algorithm proposed by Kalibaeva et al. [G. Kalibaeva, M. Ferrario, G. Ciccotti, Mol. Phys. 101 (2003) 765.] for systems with holonomic constraints in isobaric–isothermal ensemble, we discuss a new recursive algorithm which eliminates the inconsistency associated with the double calculation of constraint forces present in RATTLE. The algorithm is tested on bulk water and on a system containing a polymer with a large number of constraints to evaluate the CPU gain with respect to the usual RATTLE algorithm.