Blue Moon ensemble

Several techniques are available to calculate dJf /dQ. Ciccotti and coworkers [17, 19-27] have developed a technique, called blue-moon ensemble method or the method of constraints, in which a simulation is performed with fixed at some value. This can be realized by applying an external force, the constraint force, which prevents from changing. From the statistics of this constraint force it is possible to... 

We present a theoretical study of the oxidation reaction of NOj to NOj by dioxygen in the cages of sodalite. The combined Blue Moon Ensemble and Car Parrinello Molecular Dynamics approaches were used. 

We have studied the intracage oxidation of nitrite sodalite to nitrate sodalite by using the Constrained Molecular Dynamics (Blue Moon Ensemble) method [4, 5] together... 

We have studied the intracage oxidation NO2 + O2 —t NO3 in sodalite by means of the Blue Moon Ensemble and Car Parrinello Molecular Dynamics combined methods. The reaction was simulated by following the inverse reduction process. Such an approach has allowed an easier application of the BME sampling and could be of general interest. 

To generalize the zero- or the finite-temperature string methods to work in collective variables (Sects. 6.4 and 6.5), it suffices to do the following. At each iteration, it is now required to estimate the tensor A fiO) defined in (94) and determine the gradient of the density M 9) defined in (93) to be used in the equivalent of (125) (in the zero-temperature version) or sample with respect to this density to identify the equivalent of (127) (in the finite-temperature version). This requires to introduce an additional loop of sampling of blue moon type, now in the original ensemble with density m(x) under the additional constraint that 0 x) = 6. For details, see [23]. 

---