[lammps-users] barostatting problem


I have been using npt for barostatting. Now I am trying to use press/beredsen to do that, due to the manual, I need another integrator. NVE or NVT seems the only integrator I can find in lammps. But NVE or NVT implys that the volume will not change. What I am not understanding now is barostatting is changing the volume of the simulation box and NVE or NVT keeps the volume unchanged. How is that going to work?

Another question is can lammps calculate the heat capacity?

Thanks in advance


fix press/berendsen plus fix nve will give you NPH
berendendsen plus fix nvt will give you NPT


2009/3/16 justinliujun <[email protected]...>: