Ensemble averaging vs. time averaging in molecular dynamics simulations of thermal conductivity
نویسندگان
چکیده
منابع مشابه
On using time-averaging restraints in molecular dynamics simulation.
Introducing experimental values as restraints into molecular dynamics (MD) simulations to bias the values of particular molecular properties, such as nuclear Overhauser effect intensities or distances, (3)J coupling constants, chemical shifts or crystallographic structure factors, towards experimental values is a widely used structure refinement method. To account for the averaging of experimen...
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ژورنال
عنوان ژورنال: Journal of Applied Physics
سال: 2015
ISSN: 0021-8979,1089-7550
DOI: 10.1063/1.4906957