Molecular dynamics with coupling to an external bath

Articles you may be interested in Dynamics of a two-level system coupled to a bath of spins Hybrid quantum/classical molecular dynamics for a proton transfer reaction coupled to a dissipative bath Fluctuation formulas in molecular-dynamics simulations with the weak coupling heat bath In molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for studying transport properties in nonequilibrium MD. A method is described to realize coupling to an external bath with constant temperature or pressure with adjustable time constants for the coupling. The method is easily extendable to other variables and to gradients, and can be applied also to polyatomic molecules involving internal constraints. The influence of coupling time constants on dynamical variables is evaluated. A leapfrog algorithm is presented for the general case involving constraints with coupling to both a constant temperature and a constant pressure bath.