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Molecular dynamics with Langevin equation using local harmonics and Chandrasekhar’s convolution

Koc University Digital Collections · Papers
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atomicchemistryphysicalphysicssimulation
A numerical method for studying molecular systems subject to a random force field leading to a Gaussian velocity distribution and described by the Langevin equation is presented. Two basic elements constitute the formulation: local harmonic modes and Chandrasekhar's formula for the distribution func
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