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mapp.md.nst

class mapp.md.nst(S, T, dt)

N\mathbf{S}T ensemble

Molecular dynamics of isothermal-isostress ensemble

Parameters:

S : symm<double[dim][dim]>

External stress imposed on system, here dim is the dimension of simulation

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
L_s (int) length of stress NHC
S (symm<double[dim][dim]>) external stress tensor
T (double) temperature
dt (double) dt
export (mapp.md.export) export object
niters (int) number of iterations in NHC for particles
niters_s (int) number of iterations in NHC for stress
nreset (int) configuration reset period
ntally (int) thermodynamic tallying period
t_relax (double) NHC relaxation parameter for particles
t_relax_s (double) NHC relaxation parameter for stress
tau (symm<double[dim][dim]>) relaxation parameter for stress

Methods

run(atoms,nsteps) Execute molecular dynamics