User:Ivan Shmakov/Potopt 2014

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Potopt is a software package to perform (potential) w:energy minimization of a multiple-particle system.

Morse potential[edit]

The potential at the 𝑖th particle π‘Ÿπ‘– is 𝑉𝑖 and is the sum of potentials 𝑉𝑖𝑗 created by selected (𝐷eπ‘–π‘—βŸβ‰ βŸ0) other individual particles. (Where 𝐷e𝑖𝑗, 𝜌e𝑖𝑗, and π‘Že𝑖𝑗 are per-pair parameters.)

In order to apply the w:gradient descent method, we derive βˆ‡π‘‰π‘–π‘— as follows.


The parameters for the C─C w:single bond are as follows.[1]

Bond 𝐷e, 10⁻¹⁹ NβŸβ‹…βŸm 𝜌e, 10⁻⁹ m π‘Že, 10¹⁰ m⁻¹
C─C 6.03105 0.1421 2.625