Jump-walking

H and B J Berne 1999. Multicanonical Jump Walking A Method for Efficiently Sampling Rough Energy Landscapes. Journal of Chemical Physics 110 10299-10306. 

Tsai, C.J. Jordan, K.D., Use of the histogram and jump-walking methods for overcoming slow barrier crossing behavior in Monte Carlo simulations applications to the phase transitions in the (Ar)i3 and (FbOjs clusters, J. Chem. Phys. 1993, 99, 6957... 

Xu, H., Berne, B.J. Multicanonical jump walking a method for efficiently sampling rough energy landscapes. J. Chem. Phys. 1999, 110, 10299-306. 

Figure 5. Relative entropy of a 38-mer (210) lattice protein model determined by the ESMC procedure with enhanced sampling procedures (including both the CBMC and jump-walking techniques). The inset shows the standard deviations of the computed entropy function.

We tested whether sampling efficiency could be further enhanced by using swapping [44] and jump-walking [45], two improvements on the classical MMC method that combine sampling at two different temperatures to generate search trajectories that can more easily cross barriers. 

Based on these results, we used jump-walking to compute Met-enkephalin macrostate trajectory diagrams. 

Naumovets, A.G., Zhang, Z. Fidgety particles on surfaces how do they jump, walk, group, and settle in virgin areas . Surf. Sci. 2002,500,414. 

The jump-walking procedure" is another effective conformational technique. This method can be implemented in both standard MC" and ESMC" simulations. Taking the application of this method in an ESMC simulation as an example, the basic idea is to break a single long ESMC run into many short runs, each of which starts with an independent new conformation. The new starting conformations of these short runs are not generated completely randomly, but rather are... 

In the jump-walking MC of Franz et al. a trial move is generated with probability Pj from a probability distribution generated at a high temperature Tj as T x jJ) — r(x ) = exp[—U(x )/kTi]/Z(Tj). The new conformation is accepted with probability... 

H. XuandB. J. Berne,/. Chem. Phys., 110,10299 (1999). Multicanonical Jump Walking A... 

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