Hi all,
Is there a way to compute the bond vector of a polymer? There’s the compute bond/local command, but that only gives the bond distance (length of the bond), but is there a way to get the bond vector that captures of orientation?
Thanks,
Kush
Hi all,
Is there a way to compute the bond vector of a polymer?
it is easy to do in post-processing. you have the information about which
atom ids form a bond, look up the positions of those atoms in a dump file
and compute the vectors.
axel.