Previous topic

Next topic

class, T, dt)

N\mathbf{S}T ensemble

Molecular dynamics of isothermal-isostress ensemble


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


  • Thermostat Details
    Nose-Hoover chain


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 ( 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


run(atoms,nsteps) Execute molecular dynamics