Thermostats for ``slow'' configurational modes (Q2460270)

The authors address the problem to model thermodynamic variables such as temperature and pressure in molecular simulation, e.g. of biomolecules, which can be computationally very expensive. By analogy with the transition from the Kramers to the Smoluchowski equation in Brownian motion, in the strong friction limit which implies a much shorter relaxation scale for momentum, leading to an equation for position only, the authors develop what they term a configurational thermostat, involving only the configurational variables. They work within the framework of thermostat methods, aiming to simulate the canonical statistics with deterministic dynamics. At variance with the Nosé-Hoover theory [\textit{W. G. Hoover}, Mol. Simul. 33, No. 1--2, 13--19 (2007; Zbl 1118.81535)] however, their proposal only involves integration of the configurational degrees of freedom, instead of both position and momentum phase space variables, which can be practical in numerical solutions. The proposed configurational thermostat can be combined with temperature and pressure control, and its efficacy is studied by means of numerical solutions of simple test systems.