[lammps-users] Ask about add molecule on the fly

LAMMPS LAMMPS Mailing List Mirror
1

Dear all Lammps users,

I extend to add some molecules into my simulation box during the run process. It looks like a enhanced version of “fix deposit” command.

I think I have to add not only the atoms of the molecule but also the bonds and angles, etc.

However, I am not familiar with how to add bonds and angles. Should I do all this with the modification of the source file of fix deposit? Or I have to modify other source file?

Could anyone give me some suggestions?

Thanks in advance.

Feng-Chao Wang

2011-03-03

2

If you look at src/atom_vec_bond.cpp you will see the data structures
that store bond information on a per-atom basis. Also there is the
exclusion list (special, nspecial) which you will have to worry about.

If you get this to work, the a fix deposit/molecule would certainly be
of interest to other LAMMPS users, so please send it to us.
But it's not trivial to do correctly.

Steve