A simple and effective Verlet-type algorithm for simulating Langevin dynamics |
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| Authors: | Niels Grønbech-Jensen Oded Farago |
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| Affiliation: | 1. Department of Mechanical and Aerospace Engineering , University of California , Davis , California , 95616 , USA;2. Department of Chemical Engineering and Materials Science , University of California , Davis , California , 95616 , USA;3. Computational Research Division , Lawrence Berkeley National Laboratory , Berkeley , California , 94720 , USA;4. Department of Biomedical Engineering , Ben Gurion University of the Negev , Be’er Sheva , 84105 , Israel;5. Ilse Katz Institute for Nanoscale Science and Technology , Ben Gurion University of the Negev , Be’er Sheva , 84105 , Israel |
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| Abstract: | We present a revision to the well known Störmer–Verlet algorithm for simulating second order differential equations. The revision addresses the inclusion of linear friction with associated stochastic noise, and we analytically demonstrate that the new algorithm correctly reproduces diffusive behaviour of a particle in a flat potential. For a harmonic oscillator, our algorithm provides the exact Boltzmann distribution for any value of damping, frequency and time step for both underdamped and overdamped behaviour within the usual stability limit of the Verlet algorithm. Given the structure and simplicity of the method, we conclude that this approach can trivially be adapted for contemporary applications, including molecular dynamics with extensions such as molecular constraints. |
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| Keywords: | molecular dynamics simulating Langevin equations Störmer–Verlet algorithms computational statistical mechanics |
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