[lammps-users] Is it possible to modify lammps to make it rerun to obtain energy information with trajectory files?

Hi,all

I have run several simulations, but I found I also need more group interaction energy/force information.

And it will spend long time to re-run these simulation just by using infile. So I’m wondering whether
it is possible to implement lammps so that it can quickly compute group/group interaction energy
by using previous trajectory files(lammpstrj or xtc).

Any advice would be appreciated.

And it will spend long time to re-run these simulation just by using infile.
So I'm wondering whether
it is possible to implement lammps so that it can quickly compute
group/group interaction energy
by using previous trajectory files(lammpstrj or xtc).

Not unless I spend a long time modifying LAMMPS to re-run
a trajectory from a dump file. You could probably automate
it yourself with your own code/script that extracted a dump snapshot,
created a data file, and ran LAMMPS for 0 timesteps to
produce some output you wanted. Rinse and repeat.

Steve