[lammps-users] How could I setting the time integral in NEMD

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1

Dear all,

How could I setting the time integral in NEMD

I want to compute the thermal/conductivity by using NEMD approach. The Nose-Hoover thermostat was employed to heating/cooling the ends. But, nose-hoover, whose command is fix nvt, which contain time integral itself.

My problem is how could I setting the global time integral. If I setting another ensemble, like nve, the time integral may be interact.

Thanks,
Nwei

2

Not clear what you are asking. The fix thermal/conductivity command
doesn't do any time integration. So you can set whatever fix(es) you
want to do time integration. The fix is inducing the temperature
difference, so I would use nve, not nvt.

Steve

2009/10/3 ning wei <[email protected]...>: