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 𝑟𝑖 is 𝑉𝑖 and is the sum of potentials 𝑉𝑖𝑗 created by selected (𝐷e𝑖𝑗 ≠ 0) other individual particles. (Where 𝐷e𝑖𝑗, 𝜌e𝑖𝑗, and 𝑎e𝑖𝑗 are per-pair parameters.)

In order to apply the w:gradient descent method, we derive ∇𝑉𝑖𝑗 as follows.


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

Bond 𝐷e, 10⁻¹⁹ N ⋅ m 𝜌e, 10⁻⁹ m 𝑎e, 10¹⁰ m⁻¹
C─C 6.03105 0.1421 2.625