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


From: MASATO KOIZUMI <mkoizumi@...3709...>
Date: Thu, 12 Apr 2018 01:59:38 -0700

Dear Dr. Axel Kohlmeyer and LAMMPS Users,

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.

However, when I look at the documentation, I can only find the grand-canonical ensemble mu-V-T. I would greatly appreciate if I could request for any advice. Thank you.

Sincerely,

Masato Koizumi