[lammps-users] energy evaluation tool ?

Hi,

Does LAMMPS have an energy evaluation tool like MDenergy of NAMD, which calculate interaction parameters, energies, etc from a trajectory file?
If not, could you let me know how to do it in a easiest manner?

Hi,

Does LAMMPS have an energy evaluation tool like MDenergy of NAMD, which
calculate interaction parameters, energies, etc from a trajectory file?

first of all, you can do most of that already while doing the simulation.
check out all the compute and fix options to collect and analyze
energies and properties of you your system.

second you can probably build something like namdenergy with the
new python wrapper module.

third i have some rather crude and a bit experimental code that
connects lammps via a pipe to VMD and then VMD can feed
coordinates back to lammps.

cheers,
    axel

nope - LAMMPS doesn't have such a "replay" feature.
We've talked about it in the past, but nothing at the moment.

Steve