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fix nvk command

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Syntax

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fix ID group-ID nvk
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  • ID, group-ID are documented in fix command
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  • nvk = style name of this fix command
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Examples

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fix 1 all nvk
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Description

+

Perform constant kinetic energy integration using the Gaussian +thermostat to update position and velocity for atoms in the group each +timestep. V is volume; K is kinetic energy. This creates a system +trajectory consistent with the isokinetic ensemble.

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The equations of motion used are those of Minary et al in +(Minary), a variant of those initially given by Zhang in +(Zhang).

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The kinetic energy will be held constant at its value given when fix +nvk is initiated. If a different kinetic energy is desired, the +velocity command should be used to change the kinetic +energy prior to this fix.

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Restart, fix_modify, output, run start/stop, minimize info:

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No information about this fix is written to binary restart files. None of the fix_modify options +are relevant to this fix. No global or per-atom quantities are stored +by this fix for access by various output commands. No parameter of this fix can +be used with the start/stop keywords of the run command. +This fix is not invoked during energy minimization.

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Restrictions

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The Gaussian thermostat only works when it is applied to all atoms in +the simulation box. Therefore, the group must be set to all.

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This fix has not yet been implemented to work with the RESPA integrator.

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This fix is part of the USER-MISC package. It is only enabled if LAMMPS +was built with that package. See the Making LAMMPS section for more info.

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Related commands: none

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Default: none

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+

(Minary) Minary, Martyna, and Tuckerman, J Chem Phys, 18, 2510 (2003).

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(Zhang) Zhang, J Chem Phys, 106, 6102 (1997).

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