How to delete the leftover atoms within the process of cross-linking of all-atom polymer

Dear Pierre,

Thank you very much for your reply. Actually, my purpose is to setup the final cross-linking structure of polymer, and I do not care the real process of how to cross-link, which has been very clear and which is not my research content. Do you have an idea to delete one specified atom in lammps? The work of buliding model will be completed after the specific leftover atoms are deleted. Looking forward to your advice.

Best regards!

D. Chai

See the delete_atoms command.


Dear Steve and lammps users,

Thanks a lot for your advice. For quick achieve the cross-linkage model by Lammps, I try the simplest case that the 2 H2O = H2O2 + 2 H, I.e. my initial model only include two water molecule which will become one hydrogen peroxide and two leftover hydrogen atoms. After cross-linking the two Oxygen atoms by the fix bond/create command, the two leftover hydrogen atoms, which are still bonded to the Oxygen atoms, should be deleted to produce the hydrogen peroxide. According to your hint, I read the document of ‘delete_atoms’ and ‘fix evaporate’ command. However, I still could not delete the specific hydrogen atoms because, I think, the behavior of deleting atoms is random with respect to both of the delete_atoms and fix evaporate command if the exact IDs of the atoms are not given to define the ID_Group. Is my understanding right? And now, I am a little confused. Looking forward to your suggestions on finding a way.

Best wishes!
D. Chai