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Incorporation of bond‐length constraints in Monte Carlo simulations of cyclic and linear molecules: Conformational sampling for cyclic alkanes as test systems
Author(s) -
Pertsin Alexander J.,
Hahn Jutta,
Grossmann Hans P.
Publication year - 1994
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540151008
Subject(s) - monte carlo method , bond length , molecule , dynamic monte carlo method , statistical physics , force field (fiction) , molecular dynamics , computational chemistry , sampling (signal processing) , chemistry , physics , mathematics , organic chemistry , quantum mechanics , statistics , optics , detector
A simple method for incorporating bond‐length constraints in Monte Carlo simulations of cyclic and linear molecules is described. As an example, the conformational behavior of five even‐numbered cyclic alkanes is studied using Monte Carlo simulation and the MM2 force field. © 1994 by John Wiley & Sons, Inc.