Dump_modify unwrap

LAMMPS LAMMPS Beginners
1

Hi everyone,

I’m running CG simulations with LAMMPS.
During the simulation I saved mt coordinates with the dump command.
By mistake I forgot to put the dump m_modify unwrap command.
I was wondring if there is a way to modify my .dcd (with lammps I mean) file after the simulation in order to have the same results as usiong dump_modify unwrap

Thanks for your time

Daniele

2

Not with LAMMPS.

The pbctools plugin of VMD has a heuristic unwrap functionality. To use heuristics, your box has to be large enough or your trajectory written out frequentl enough so that atoms do not move more than half a box between two frames.

3

Many thanks for your answare. I saw that even md analysis nojump should do same things.

Thanks you