Advanced techniques for constrained internal coordinate molecular dynamics
نویسندگان
چکیده
منابع مشابه
Equipartition Principle for Internal Coordinate Molecular Dynamics.
The principle of equipartition of (kinetic) energy for all-atom Cartesian molecular dynamics states that each momentum phase space coordinate on the average has ½kT of kinetic energy in a canonical ensemble. This principle is used in molecular dynamics simulations to initialize velocities, and to calculate statistical properties such as entropy. Internal coordinate molecular dynamics (ICMD) mod...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2013
ISSN: 0192-8651
DOI: 10.1002/jcc.23200