Recoil growth algorithm for chain molecules with continuous interactions

被引:33
作者
Consta, S
Vlugt, TJH
Hoeth, JW
Smit, B
Frenkel, D
机构
[1] FOM, Inst Atom & Mol Phys, NL-1098 SJ Amsterdam, Netherlands
[2] Univ Amsterdam, Dept Chem Engn, NL-1018 WV Amsterdam, Netherlands
关键词
D O I
10.1080/00268979909482926
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:1243 / 1254
页数:12
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