[lammps-users] P damp and T damp

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1

Dear lammps group:

I could’nt understand clearly, how to select the values for pdamp, tdamp, drag etc., for nph and npt fixes.
Is it physically reasonable to use pdamp = 1 and tdamp = 1, as I tend to see system getting equilibriated only at these values for my system (binary mixture of LJ), drag = 0.2.

Thank you

2

Whether a value of 1 is reasonable depends on the time units.
For LJ it might be OK as it would typically be 200 timesteps.
For real units it is not, as it would mean 1 fmsec. For real
units, a tdamp of 100 fmsec and a pdamp of 1000 fmsec would
be more reasonable.

Steve