I’m trying to do a shear simulation at constan pressure. There is an easy way to do it in lammps? I read the on the case of Berendsen barostat the box shuldn’t be triclinic. But, in the paper of Berendsen said that you can do it. Since I want to maintain the diagonal terms constants, i.e, the virial pressure constant not the of diagonal terms, i.e, I want to measure the shear stress (the response to shear).
Thank you
Daniel
I'm trying to do a shear simulation at constan pressure. There is an easy
way to do it in lammps? I read the on the case of Berendsen barostat the box
shuldn't be triclinic. But, in the paper of Berendsen said that you can do
it. Since I want to maintain the diagonal terms constants, i.e, the virial
pressure constant not the of diagonal terms, i.e, I want to measure the
shear stress (the response to shear).
the comment in the documentation means that the code has not been
updated to handle triclinic cells. that is likely because support for
triclinic cells was added to LAMMPS after fix press/berendsen and
nobody had cared enough to update the code.
so you have to either update the source code of
fix_press_berendsen.cpp to support triclinic cells, or you are limited
to using fix npt or nph.
axel.