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Re: [lammps-users] Inquiry on mu-P-T ensemble
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Re: [lammps-users] Inquiry on mu-P-T ensemble


From: Wahab Mirco <Mirco.Wahab@...5409...>
Date: Thu, 12 Apr 2018 09:56:24 +0000

On 12.04.2018 11:32, MASATO KOIZUMI wrote:

> Hello. Just following up, I was curious if LAMMPS could perform a 
> mu-P-T, i.e. constant chemical potential, constant pressure and constant 
> temperature. I am planning to create a dynamic simulation where 
> molecules are inserted into the simulation box under isobaric and 
> isothermal conditions. I would like to have the volume of the simulation 
> box change.

A µ-P-T ensemble isn't a real thermodynamical ensemble. You can figure
that out if you consider the relation of µ and P in an ideal gas.
(https://en.wikipedia.org/wiki/Gibbs%E2%80%93Duhem_equation)