Dear Lammps Community,
I am new to lammps and would like to ask some questions.
I have the initial molecules configuration .car files and the trajectory output from lammps.
I am trying to fish some of the molecules after reaction, but no clue to do that.
I also couldn’t find the bond information on the last stage of the reaction.
Could you help me how to specify some molecules after reactions (fish molecule of interest) ?
How could I get the bond information written in the output of trajectory.xyz file?
Thanks,
Erik
erik,
Dear Lammps Community,
I am new to lammps and would like to ask some questions.
I have the initial molecules configuration .car files and the trajectory
output from lammps.
I am trying to fish some of the molecules after reaction, but no clue to
do that.
what do you mean by "fish molecules"?
I also couldn't find the bond information on the last stage of the
reaction.
what reaction?
Could you help me how to specify some molecules after reactions (fish
molecule of interest) ?
How could I get the bond information written in the output of trajectory.xyz
file?
you cannot. an .xyz file only contains coordinates. no bond information.
there is far too little information about what you are trying to do in
your e-mail to give any more detailed suggestions. if you want help,
you have to make it easy to help you and tell us what you are
doing or trying to do in a much more specific way.
cheers,
axel.