Brownian dynamics: Its application to ionic solutions

Abstract

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“…10 As in the MTTK barostat, the unit cell tensor h has a cell momentum tensor p g associated to it. The equations of motion resemble Eq.…”

“…Temperature control in MD simulations was initiated by Turq et al in 1977, who applied the principle of Brownian motion to cool down a system, and so obtaining the Langevin equations. 10 These equations were later generalised by the group of Parrinello with the help of the canonical sampling through velocity rescaling (CSVR) thermostat 11 14 and colored-noise thermostat, 15 17 increasing both the e ciency and the applicability of the simulations.…”

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“…According to [26] the Langevin equations (1) are applicable only if the correlation time for the Brownian force is much smaller, than the correlation time for momentum, t p, to use correctly the model described in the previous section. If…”

“…Brownian force is modelled as a stepwise function obeying Eq (13), the latter condition becomes [26]:…”