Constant stress ensemble

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1

Hi all,

I am working on the NPT for a crystal structure and now what to check how the simulation box changes in all directions, I want to perform the constant stress ensemble.

Can any now please help me how to perform constant stress ensemble in Lammps. Like Dlpoly, has the NST ensemble directly. Is there any way Lammps has the sone similar to this as NST ensemble. Thank you

2

As I already communicated to you in a private email, the answers you seek should be in the LAMMPS manual. Fix npt is very flexible and allows many options in how it can apply the barostat. So all that is left to do for you is to figure out which of those settings are needed to reach the same settings as used by what DL_POLY calls NST.

Axel.