13 votes
Accepted

In Monte Carlo: does nonequilibrium imply stationary state?

This is actually a tricky question. First your use of "non equilibrium" is incorrect. Without more information on your MC simulations, especially on the applied biases and simulation process, one ...
  • 246
8 votes
Accepted

What does the slope in the viscosity vs shear acceleration graph from non-equilibrium MD signify?

This is shear thinning. This kind of non-Newtonian behaviour is not really important for simple fluids like water at macroscopic scales, but it is readily observable in simulations of small systems on ...
  • 331
6 votes

In Monte Carlo: does nonequilibrium imply stationary state?

No, nonequilibrium doesn't imply stationarity, but, at the sime time, using "nonequilibrium state" to denote those local energy minima can indeed be confusing, as it might seem to refer to ...
  • 786
5 votes
Accepted

Non-equilibrium CPCM for Orca Absorption Spectra

ORCA by default uses non-equilibrium solvation for single-point TDDFT calculations, and equilibrium solvation when the TDDFT gradient is requested (e.g. when doing excited state geometry optimization, ...
  • 7,463
2 votes

Viscosity calculation using molecular dynamics simulations

I got the answer to this question on the GROMACS forum which can be found here. the thermostat influence in the non-equilibrium cosine perturbation approach is automatically taken care by GROMACS, ...

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