Generation of trial segments for branched molecules

In this section we will discuss how to generate trial positions of a branched molecule according to the Boltzmann factor of the internal potential. 

Let us consider the growth of a structure x — y — (b i, b2). In this structure there are three 

Assume that we have already inserted the first two segments x,y using the conventional growing schemes. We now have to generate the position of a tried set B = (bi, b2) where bi cind b2 are the trial positions of the two atoms that cire connected to the brcinched atom (y). In the CBMC scheme the probability of this set is proportional to its Boltzmann weight [29], 

It is possible to start such a MC simulation from a previously conformation. In that case, one has to make sure that the final configuration is independent of the starting configuration. In 

In summary, we have briefly reviewed some of the interesting aspects of CBMC. It was found that we can efficiently use parallel computers to perform CBMC simulations and that special care has to be taken for the simulation of branched molecules. 

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