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Recoil growth algorithm for chain molecules with continuous interactions

Consta, S; Vlugt, TJH; Hoeth, JW; Smit, B; Frenkel, D. 1999. Recoil growth algorithm for chain molecules with continuous interactions. MOLECULAR PHYSICS 97 (12): 1243-1254.
Keywords Plus:
MONTE-CARLO SIMULATIONS; SCHEME
Abstract:
The recoil growth (RG) scheme is a dynamic Monte Carlo algorithm that has been suggested as an improvement over the configurational bias Monte Carlo (CBMC) method (Consta, S., Wilding, N. B., Frenkel, D. and Alexandrowicz, Z., 1999, J. chem. Phys., 110, 3220). The RG method had originally been tested for hard core polymers on a lattice, and it was found that RG outperforms CBMC for dense systems and long chain molecules. In the present paper, the RG scheme is extended to the practically more relevant case of off-lattice chain molecules with continuous interactions. It is found that for longer chain molecules RG becomes over an order of magnitude more efficient than CBMC. However, other schemes are better suited to the computation of the excess chemical potential. Moreover, it is more difficult to parallelize RG than CBMC.