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mapp.md.nvt.L

mapp.md.nvt

class mapp.md.nvt(T, dt)

NVT ensemble

Molecular dynamics of canonical ensemble

Parameters:

T : double

Temperature of the ensemble

dt : double

Time step for simulation

Notes

  • Thermostat Details
    Nose-Hoover chain

Attributes

L (int) length of particle NHC
T (double) temperature
dt (double) dt
export (mapp.md.export) export object
niters (int) number of iterations in NHC for particles
ntally (int) thermodynamic tallying period
t_relax (double) NHC relaxation parameter for particles

Methods

run(atoms,nsteps) Execute molecular dynamics