Hi lammps users,
I would like to calculate the average radius of gyration of polymer melt. Can fix gyration command be used in this case?
from this. Is there a way where we can calculate the average Rg of group polymer molecules?
Srikanth
If what you want is Rg for each of several polymer molecules, averaged
over the molecules, then fix gyration won't do it. It will only do it
for one molecule. You'd need to write your own fix (or post process a
dump file)
to do the Rg computation one polymer molecule at a time.
If you write your own fix, you could use parts of fix gyration to get you
started.
Steve