Hi LAMMPS users,
i would like to comput end-to-end length of a polymer using LAMMPS directly. Is this possible???
Thank you
You could do it for a single chain via an equal-style variable
that indexes the 2 atoms in question and computes sqrt(Rsq).
Doing it for lots of chains is not currently possible,
and wouldn’t be simple to implement, b/c a processor
that owns one end of the polymer will typically not know
anything about the atom at the other end.
If you put all the end atoms (2 per chain) in a group, then
you could dump a file that had the coords (unwrapped if you like)
of all those atoms with their molecule ID. It would then
be trivial to post-process the set of distances yourself.
Steve