Langevin thermostat: Difference between revisions

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with &Delta;''t'' being the time-step used in the MD to integrate the equations of motion. Obviously, Langevin dynamics is identical to the classical Hamiltonian in the limit of vanishing &gamma;.
with &Delta;''t'' being the time-step used in the MD to integrate the equations of motion. Obviously, Langevin dynamics is identical to the classical Hamiltonian in the limit of vanishing &gamma;.
The Nose-Hoover thermostat is selected by {{TAG|MDALGO}}=3.


== References ==
== References ==

Revision as of 14:23, 31 May 2019

The Langevin thermostat[1][2][3] maintains the temperature through a modification of Newton's equations of motion

where Fi is the force acting on atom i due to the interaction potential, γi is a friction coefficient, and fi is a random force simulating the random kicks by the damping of particles between each other due to friction. The random numbers are chosen from a Gaussian distribution with the following variance

with Δt being the time-step used in the MD to integrate the equations of motion. Obviously, Langevin dynamics is identical to the classical Hamiltonian in the limit of vanishing γ.

The Nose-Hoover thermostat is selected by MDALGO=3.

References