Computationally efficient canonical molecular dynamics simulations by using a multiple time-step integrator algorithm combined with the particle mesh Ewald method and with the fast multipole method.

Masaaki Kawata Masuhiro Mikami Computationally efficient canonical molecular dynamics simulations by using a multiple time-step integrator algorithm combined with the particle mesh Ewald method and with the fast multipole method. 201-217 2000 21 Journal of Computational Chemistry 3 http://dx.doi.org/10.1002/(SICI)1096-987X(200002)21:3<201::AID-JCC4>3.0.CO;2-# db/journals/jcc/jcc21.html#KawataM00