Validation of molecular dynamics simulation
نویسندگان
چکیده
منابع مشابه
Validation of molecular dynamics simulation
How the results obtained by computer simulation of molecular systems can be validated is considered. The overall quality of the simulated properties of a molecular system will depend on ~i! the quality of the theory or model, ~ii! the accuracy of the interatomic interaction function or force field, ~iii! the degree of sampling, statistics and convergence reached in the simulation, ~iv! the qual...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1998
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.476021