Dear all,
I was trying to use volume fluctuation in NPT ensemble to calculate bulk modulus.
However, I found the volume fluctuation is very sensitive to the Pdamp used, so that
no consistent results can be obtained.
I’m sure this is intrinsic behavior of LAMMPS. So I want to pose the following question:
Can we use fluctuation in NPT ensemble to calculate elastic properties in LAMMPS?
Thanks a lot,
Daniel