[lammps-users] add atom type after restart

Dear all,

I would like to add a new atom type after a restart. Is this possible, due to changing of pair coeffs, etc?

Thanks

Thomas

Dear all,

I would like to add a new atom type after a restart. Is this possible,
due to changing of pair coeffs, etc?

i don't think you can do it directly, but if you use restart2data you
can edit the resulting data file or load it into VMD with "topo
readlammpsdata <filename> <atomtype>" manipulate the atom type
names/numbers and write the data file out again. this assumes that no
other interaction type changes (e.g. bond/angle type).

cheers,
    axel.

Axel is correct (as usual). You cannot change the # of atom types
upon restart. So you would need to create your initial simulation
with the extra type. Which is fine even if there are no atoms of that
type. Or you can use tools/restart2data to create a data file
from your restart file, edit the number of atom types, and start
your new simulation from that file.

Steve