Hello dear friends
How can I attach/detach some functional group such as hydroxide, fluoride, … to/from a certain atom?
Thanks,
Toon
Hello dear friends
How can I attach/detach some functional group such as hydroxide, fluoride, … to/from a certain atom?
Thanks,
Toon
I assume you mean when you setup your molecule topology, before you run MD.
There are various builder tools that can create complex topologies as per-processing
for LAMMPS. See the PrePost link on the LAMMPS website.
Steve