Mq ′′ = f(q), where f(q) = −∇U(q)
Here q are generalized positions of atoms, M is a constant, diagonal, positive mass matrix and U(q) is a scalar potential function. Also, ∇U(q) = ( ∂U ∂q1 , . . . , ∂U ∂qm ) T
q = q(t) is scalar, U(q) = D(1−e −S(q−q0) ) 2 , and we use the constants D = 90.5∗.4814e−3, S = 1.814, q0 = 1.41 and M = 0.9953.
Mq ′ = p
p ′ = f(q)
How do i plot the Hamiltonian for this system ?
H(q, p) = p T(M inverse)p/2 + U(q)
(H(𝑞(𝑡), 𝑝(𝑡)) − 𝐻(𝑞(0), 𝑝(0)) with 𝑁 = 1000, 𝑎𝑛𝑑 2000

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