[lammps-users] question for liquid simulation

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1

Hi everyone

I want to do simulation for liquid using NPT ensemble. so I use following command

“fix NPT all npt temp 298 298 100 iso 0.0 0.0 1000”

In this command, the Pstart and Pstop both are 0.0. So I didn’t clear what my reference pressure is.
If I set Pstart and Pstop both are 1.0, then the simulated box would change to gas phase.

So how to do simulation for liquid or solid using NPT ensemble.

Li Yang

University of Delaware

2

0.0 is a perfectly fine reference pressure, as is -10 or 10.
Just choose a state point that corresponds to liquid
or solid in a phase diagram of your material and pick
a corresponding T and P.

Steve