Dear lammps users, I have questions about fix press/berendsen in lammps. I used a berendsen thermostat and barostat for NPT simulation. So I fixed temperature and pressure using a berendsen thermostat and barostat by “fix temp/berendsen” and “fix press/berendsen”. Here’s my question. In case of using a “fix npt” which uses a nose-hoover thermostat and barostat, this fix combine…

Dear LAMMPS users, I would like to know the displacement of each particle during certain time period, e.g. from t0 to t1 the particle moves some distance. Given that the periodic boundary (in my case, only X&Y are periodic) can remap the particles when they cross it, which may lead to more than 1 answer for the calculation of displacement in the post process. So, may I ask do…

Greetings LAMMPS users, We are interested in using ‘fix phonon’ to get the phonon dispersion information for functionalized graphene. That is, we have a regular periodic structure which we’d normally write a map file for (the graphene lattice) however the presence of functional groups on the edges of the material breaks this periodicity. We would like to find a way to implement ‘…