Hi folks!
I creat a *.data contains atoms, bonds and improper information and I’ve tried to use replicate command to build a larger system. I’ve checked the log.file that all atoms and bonds were coppied, however the bonds between the new and old atoms did not exist. How can I do?
Thanks
Young
Hi folks!
I creat a *.data contains atoms, bonds and improper information and I’ve tried to use replicate command to build a larger system. I’ve checked the log.file that all atoms and bonds were coppied, however the bonds between the new and old atoms did not exist. How can I do?
well, the replicate command did exactly what it was supposed to do: it replicated your system. if you want now bonded interactions between those parts, then you have to add those bonds, angles, dihedrals, impropers. there are commands in LAMMPS to do this, but they are somewhat cumbersome to use. this is a step better done outside of LAMMPS, e.g. with the tool that you used to build the data file in the first place. please note, that if you want bonds between the replicated parts of the system, you may also need to add bonds across periodic boundaries. this is going to be even more tricky. how to do this depends on the very details of your problem and i have not done this myself, so i cannot really comment on that or give specific advice.
axel.