Hi everybody,
I have a question about the fix press/berendsen. As the documentation, this fix does NOT perform time integration, so we need to use a separate time integration fix, like fix nve or nvt. But, in this case, the volume of the simulation box is fixed too, in a barostat. (In the case of fix temp/berendsen, I can see the reason). Maybe I don’t really understand the idea.
Have a nice day!
Hi everybody,
I have a question about the fix press/berendsen. As the documentation, this
fix does NOT perform time integration, so we need to use a separate time
integration fix, like fix nve or nvt. But, in this case, the volume of the
simulation box is fixed too, in a barostat. (In the case of fix
no it isn't. fix nve does time integration in an NVE ensemble only *if
you don't do any other manipulation*.
i.e. it does *not* change the number of particles, *nor* the volume,
*nor* the (kinetic) energy. similarly, fix nvt *only* couples the
translational kinetic energy to an external heat bath via nose-hoover
chains. if you deposit or delete atoms, or if you add fix berendsen,
you don't have an NVE or NVT ensemble anymore.
axel.