[lammps-users] how add molecule's id and position in dipole dump?


in water simulation when use:

compute cct1 water chunk/atom molecule

compute myChunk water dipole/chunk cct1

fix 1aa water ave/time 100 1 100 c_myChunk[*] file dipole.out mode vector

it just writes dipole vector.

but, in addition to the dipole vector, I want to write the molecule’s id and position of atoms in a file.

now I compute and write molecule’s id and dipole with handwrite code by post-process on the dump file

do you have any suggestions by LAMMPS command? thanks Kazem Phd. student of physic
K. N. Toosi University of Technology

molecule id and x/y/z position at per-atom properties. so the assignment of those to a chunk is ambiguous.
if you want to output them alongside per-chunk data, you first need a computation that determines or computes which is the molecule ID value and what are the x/y/z positions to be used as per-chunk data.
that is something LAMMPS doesn’t know automatically. but that you will have to realize either with one of the existing compute xxx/chunk command or with a new compute to be written to implement your preferred mapping.