LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
[lammps-users] neigh_modify exclude molecule/intra all and mol_id = 0
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[lammps-users] neigh_modify exclude molecule/intra all and mol_id = 0


From: Massimo Pica Ciamarra <picaciam@...24...>
Date: Mon, 13 Nov 2017 23:42:52 +0800

Dear all,

while developing a program involving rigid molecules and polymerization,
I noticed that 
"neigh_modify exclude molecule/intra all"
prevents the formation of bonds (using "fix bond/create") between single atoms.
I am using lammps 11Aug17 as a library.

This is consistent with the documentation, as non bonded atoms share the same molecule id = 0. However, this is not consistent with the use of a molecule id = 0 as a flag to identify single atoms, not actual molecules, as in others lammps commands.

I am adding an example file; if "neigh_modify exclude molecule/intra all" is not 
commented out, then no bonds are created.

I would suggest to change this behavior, or to add a note in the documentation.

Minor and unrelated:
In the documentation of create_bonds many, rmax is defined as the "minimum" distance, while it should be the "maximum" one.


Many thanks,
Massimo

Attachment: in.problem
Description: Binary data