Dear Lammps users,
I wanted to know how to decide for damp factor of barostat in npt ensemble in
a PRODUCTION phase of a work. I know that we could go for something like 2500 in time-step unit in equilibrium phase to handle the fluctuations, but I wanted to know what is the common value in production phase of a research?
Thanks in advance
Simin
How does production differ from equilibrium? Usually people want to sample equilibrium to produce statistics.
Dear Lammps users,
I wanted to know how to decide for damp factor of barostat in npt ensemble in
a PRODUCTION phase of a work. I know that we could go for something like 2500 in time-step unit in equilibrium phase to handle the fluctuations, but I wanted to know what is the common value in production phase of a research?
there is no such thing on a global level, as the optimal pdamp value
depends on the specifics of the simulation (atom masses and force
field parameters and system size) and the corresponding relevant
characteristic frequencies. typically, it is chosen to be at least one
order of magnitude larger than tdamp.
axel.
How does production differ from equilibrium? Usually people want to sample equilibrium to produce statistics.
i think the question was referring to "equilibration" period.
P. S., since this is also system-dependent, why don’t you check the literature? Any simulator worth their hide should report their thermo- and barostat parameters.