Dear Everyone,
In order to study the pure volumetric response of the polymer, I want to simulate Tri-axial tension/ compression tests on the period polymer system.
I know to do fix deform in three directions, but I’m not sure what type of time integrator to use.
We have to have time integration to make the simulation run, but the only types I know of in LAMMPS are npt, nph, nvt, and nve. To use npt or nph, for example, we have to control the pressure, but we wish to examine the pressure response in all three directions, so that’s no good. We also want to change the volume, so nve and nvt are out. I can’t find a way to control only the temperature and use a time integrator.
Does anyone have any ideas?
Thank you for your time and any comments,
Lili
Dear Everyone,
In order to study the pure volumetric response of the polymer, I want to
simulate Tri-axial tension/ compression tests on the period polymer
system.
I know to do fix deform in three directions, but I'm not sure what type of
time integrator to use.
We have to have time integration to make the simulation run, but the only
types I know of in LAMMPS are npt, nph, nvt, and nve. To use npt or nph,
for example, we have to control the pressure, but we wish to examine the
pressure response in all three directions, so that's no good. We also want
to change the volume, so nve and nvt are out. I can't find a way to control
here is your mistake. the "V" in nve and nvt doesn't mean
that it *has* to be constant, only that the integrator doesn't
change it. so using fix nve in combination with fix deform
can work for you.
axel.