[Published online Journal of Computer Chemistry, Japan Vol.20, 112-115, by J-STAGE]
<Title:> 数学・数理科学からのアプローチによる分子動力学計算
<Author(s):> 深作 亮也, 溝口 佳寛, 檜貝 信一
<Corresponding author E-Mill:> higai(at)ark-i.com
<Abstract:> In the present report, we introduce our new three approaches based on the mathematics / mathematical sciences to the classical molecular dynamics calculations; 1) the approach by the analytical mechanics instead of the classical mechanics; 2) the approach to the periodic boundary condition by the torus model; 3) the approach by the mathematics-based programming substituting for the procedural (imperative) programming. Then, we found that these approaches are very effective to make calculations simpler, more compact, steadier, and firmer. Thus, it was concluded that the mathematical / mathematical scientific approaches are the promising ones to overcome various problems that we confront in the computational chemistry.
<Keywords:> Analytical mechanics, Periodic boundary condition, Torus model, Mathematics-based programming, Molecular dynamics calculations
<URL:> https://www.jstage.jst.go.jp/article/jccj/20/3/20_2021-0043/_article/-char/ja/
<Title:> 数学・数理科学からのアプローチによる分子動力学計算
<Author(s):> 深作 亮也, 溝口 佳寛, 檜貝 信一
<Corresponding author E-Mill:> higai(at)ark-i.com
<Abstract:> In the present report, we introduce our new three approaches based on the mathematics / mathematical sciences to the classical molecular dynamics calculations; 1) the approach by the analytical mechanics instead of the classical mechanics; 2) the approach to the periodic boundary condition by the torus model; 3) the approach by the mathematics-based programming substituting for the procedural (imperative) programming. Then, we found that these approaches are very effective to make calculations simpler, more compact, steadier, and firmer. Thus, it was concluded that the mathematical / mathematical scientific approaches are the promising ones to overcome various problems that we confront in the computational chemistry.
<Keywords:> Analytical mechanics, Periodic boundary condition, Torus model, Mathematics-based programming, Molecular dynamics calculations
<URL:> https://www.jstage.jst.go.jp/article/jccj/20/3/20_2021-0043/_article/-char/ja/
