[lammps-users] About choice of NVT or NVE

Dear All,

I am studying a binary metallic liquid alloy. I obtain the equilibrated liquid system after NPT and subsequent NVE simulations. Now I want to draw out information about the self and mutual diffusion coefficients in this system. Which would be better for this? NVT or NVE?

Thanks in advance,

Kirit Lad

Applied Physics Department
Faculty of Technology & Engineering
M. S. University of Baroda
Vadodara-390001, Gujarat, India.
Cell: +919428564931
Res.: +91-02692229772

Since you have equilibrated the system using NPT and subsequent NVE, I guess one should use fix NVE. Thermostatting (NVT) will modify the velocities of the particles to fix the temperature (T).


2009/9/2 Kirit Lad <[email protected]…16…>