Hi
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