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Volumn 3, Issue 3, 2007, Pages 1100-1105

Energy conservation in adaptive hybrid atomistic/coarse-grain molecular dynamics

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EID: 35348848961 PISSN: 15499618 EISSN: None Source Type: Journal
DOI: 10.1021/ct600323n Document Type: Article

Times cited : (162)

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- This is easily shown to be true in the infinitely thin HR case for which we have an explicit expression for ΔWinterCG (eq 6, and the forces are thus given by fα, Θ(q, R2)(∂Φ/∂r, Φ[∂Θ(q, R 2)/∂r, Θ(-q, R2)(∂Φ/∂r, Φ[∂Φ(-q, R2)/∂r, Indeed, the second term is canceled by the derivative of ΔWnterCG (third and fourth terms, because the third term is zero in all regions and the fourth term equals minus the second term, as the derivative of the Heaviside step function is the δ function, δq, R2, which equals unity at the HR/CG boundary R2 where Φ, Φ and zero otherwise
- 2 where Φ = Φ and zero otherwise.

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