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Dual cut-off CBMC

7 (randomly for the first bead). The k-th (f-th) trial orientation is the old orientation. The Rosenbluth weight W(o) of the old configuration is defined as [Pg.9]

The CBMC algorithm greatly improves the conformational sampling for molecules with articulated structure and increases the efficiency of chain insertions (required for the calculation of chemical potentials, grand-canonical, and Gibbs ensemble simulations) by several orders of magnitude. To make these simulations more efficient and to use this technique for branched molecules, several extensions are needed  [Pg.9]

It is possible to split the external potential that is used for the selection of trial segments into two parts [Pg.9]


See other pages where Dual cut-off CBMC is mentioned: [Pg.9]    [Pg.9]    [Pg.9]    [Pg.11]    [Pg.121]    [Pg.9]    [Pg.9]    [Pg.9]    [Pg.11]    [Pg.121]   


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