Potopt is a software package to perform (potential) w:energy minimization of a multiple-particle system.
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.
||𝐷e, 10⁻¹⁹ N ⋅ m
||𝜌e, 10⁻⁹ m
||𝑎e, 10¹⁰ m⁻¹