ブルームーンアンサンブル法の実装

Chem-Bio Informatics Journal

古明�? 勇人¹ 

[1] 産業�?術総合研究所

关键词: Blue moon;    ブルームーン;    free energy;    自由エネルギー;    potential of mean force;    平均力ポテンシャル;    constraint molecular dynamics;    拘束分子動力学;    PEACH;   

DOI  :  10.1273/cbij.7.12

学科分类：生物化学/生物物理

来源: Chem-Bio Informatics Society

【 摘 要 】

References(7)Cited-By(2)The blue moon ensemble method (Carter et al., 1989, Chem. Phys. Lett. 156, 472; Sprik & Ciccotti, 1998, J. Chem. Phys., 109, 7737) calculates the free energy profile of a chemical reaction along a specified reaction coordinate.The explicit algorithms for two simple reaction coordinates ("distance between two particles" and "difference between two distances") are derived.The derived algorithms are presented by Fortran-like codes to facilitate their implementation in arbitrary programs.

【 授权许可】

Unknown