[lammps-users] data format for Reax

Thanks, Steve, how should I intialize the oxygen molecules in data file without bonds defination?

I don't know enough about ReaxFF - I'll let Aidan comment.


Just specify the location of the atoms. ReaxFF will do the rest.

Thanks, Aidan. I still need to specify the molecule ID for each atom, right? How can I generate a 'connect list' containing bonding information in LAMMPS?

Thompson, Aidan wrote:

The ReaxFF library calculates two connect lists, contained in the FORTRAN
arrays iag and ia. The first filters out bonds weak bonds, and so is
suitable for visualization. I have C++ functions (appended) that print these
arrays, but they are not yet available in LAMMPS.


Just to clarify - there are no input bonds (connect info) for
ReaxFF. We need to provide some additional functionality
to get bonds that ReaxFF has computed out of the library
for output purposes. We will at some point.


therefore the 'atom_style' could be 'full', 'charge' or both? Is there any potential conflict assigning the molecular ID the same as the atom ID in use of 'atom_style full' ?


Steve Plimpton wrote:

Any atom style that includes charge is OK. You can assign
moleclue ID = atom ID if you like.