Simple algorithm for isothermal-isobaric molecular dynamics.
We review principles of non-Hamiltonian statistical mechanics and present a new set of equations and integration algorithm for isothermal-isobaric dynamics. The chief advantage of the present scheme is that it is somewhat simpler than previous methods. We perform numerical simulations to test the accuracy of the algorithm and compare its stability to that of a "gold standard," a symplectic integrator for Hamiltonian dynamics of the same system. The stability of the isothermal-isobaric algorithm is comparable to the stability of the symplectic integrator.
Department of Computer Science, Cornell University, Ithaca, NY 14853, USA. hstern@cs.cornell.edu
Harry A
HA
Stern