Parameters of models and conditional sensitivity coefficients of radial distribution functions for water calculated by molecular dynamics data.

Autor: Antipova, M., Petrenko, V., Kessler, Yu.
Zdroj: Russian Chemical Bulletin; Feb2003, Vol. 52 Issue 2, p330-335, 6p
Abstrakt: The influence of parameters of rigid models of the 12-6-1 type on the properties calculated in computer experiments, viz., radial distribution functions and internal energy, was studied by the method of step-by-step transform of the water models supplemented by calculations of conditional sensitivity coefficients. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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