Abstract:
:In Monte Carlo simulations of polymeric chains, the chains are most often represented as spheres, or cylinders with flat ends. In this methodological paper, we adopt a representation of the chains as spherocylinders (continuous cylinders ending in semispheres). With such a representation the testing for chain overlap, which is the crucial step for the inclusion of the excluded volume effect in the simulations, can be defined in a rigorous geometrical framework. The treatment we then derive fulfills the following features: it allows a very simple, automatic, and exhaustive classification of all the possible configurations; and it provides a physical representation for steric hindrance effects more natural than the flat-ended cylinders. Notably, this representation avoids the introduction of artificial anisotropies in the treatments. This spherocylindrical representation is also well suited for several types of calculations that can be involved in elaborate Monte Carlo simulations.
journal_name
Biopolymersjournal_title
Biopolymersauthors
Yeramian E,Schaeffer F,Caudron B,Claverie P,Buc Hdoi
10.1002/bip.360281203subject
Has Abstractpub_date
1989-12-01 00:00:00pages
2059-70issue
12eissn
0006-3525issn
1097-0282journal_volume
28pub_type
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