LANGEVIN GAMMA L

LANGEVIN_GAMMA_L = [Real]
Default: LANGEVIN_GAMMA_L = 0

Description: LANGEVIN_GAMMA_L specifies the friction coefficient for lattice degrees-of-freedom in case of Parrinello-Rahman dynamics (in case VASP was compiled with -Dtbdyn).

When running NpT simulations with a Langevin thermostat^[1] (MDALGO=3), using the method of Parrinello and Rahman, the friction coefficient for lattice degrees-of-freedom have to be specified by means of the LANGEVIN_GAMMA_L-tag.

The friction coefficients γ for the atomic degrees-of-freedom are specified using the LANGEVIN_GAMMA-tag.

Related Tags and Sections

LANGEVIN_GAMMA, MDALGO

References

↑ M. P. Allen and D. J. Tildesley, Computer simulation of liquids, Oxford university press: New York, 1991.

Contents

[Allen91-1] M. P. Allen and D. J. Tildesley, Computer simulation of liquids, Oxford university press: New York, 1991.

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