[lammps-users] Constant pressure with GLE

LAMMPS LAMMPS Mailing List Mirror
1

Dear colleagues,

I need to run some simulations with the Generalized Langevin Equation termostatting (fix gle). But the fixed volume does not suit my problems, I need constant pressure. The only barostat implemented in LAMMPS and compatible with GLE thermostat is Berendsen barostat (fix press/berendsen).
I would like to hear your opinion, if GLE thermostat + Berendsen barostat is a valid combination.
(As to me, they look a bit strange together)

Best regards,

Anders Christiansen

2

It would certainly be more consistent to have a Langevin-like barostat, e.g. like the one that NAMD is using.
However, that would have to be either integrated into the gle fix or added as a non-timeintegrating fix.
It would certainly be useful to have more barostat options in LAMMPS.