Variational collision integrator for polymer chains
نویسندگان
چکیده
منابع مشابه
Variational collision integrator for polymer chains
The numerical simulation of many-particle systems (e.g., in molecular dynamics) often involves constraints of various forms. We present a symplectic integrator for mechanical systems with holonomic (bilateral) and unilateral contact constraints, the latter being in the form of a nonpenetration condition. The scheme is based on a discrete variant of Hamilton’s principle in which both the discret...
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ژورنال
عنوان ژورنال: Journal of Computational Physics
سال: 2012
ISSN: 0021-9991
DOI: 10.1016/j.jcp.2012.01.017