Berendsen Thermostat-Barostat

Many of the approaches used for controlling the pressure are similar to those that are used for controlling the temperature. One approach is to maintain constant pressure by coupling the system to a constant pressure reservoir as is done in the Berendsen barostat (Berendsen et al. 1984), which is analogous to the way temperature is controlled in the Berendsen thermostat The pressure change in the system is determined by... 

The MD simulations can be perfomed in maity different ensembles, such as grand canonical (pVT), microcanonical (NVE), canonical (NVT) and isothermal-isobaric (NPT). The constant temperature and pressure can be controlled by adding an appropriate thermostat (e g., Berendsen, Nose, Nose-Hoover, and Nose-Poincare) and barostat (e.g., Andersen, Hoover, and Berendsen), respectively. Applying MD into polymer composites allows us to investigate into the effects of fillers on polymer stracture and dynamics in the vicinity of polymer-filler interfaee and also to probe the effects of polymer-filler interactions on the materials properties. 

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