IF PBC’s make a system “infinite,” then why does it take longer for smaller N systems to converge? If I have two systems, one with 1,000 and one with 2,000 atoms, with both PBC’s, why does the one with 2,000 atoms converge sooner to equilbrium if I am modeling at a certain temperature and pressure? Does the convergence only occur in one “cell” and the same results are replicated to the others?
Ben
IF PBC's make a system "infinite," then why does it take longer for smaller
it doesn't make it "infinite". PBCs remove boundary effects by using
replica of the coordinates as boundaries. it still is just a finite
system you simulate.
N systems to converge? If I have two systems, one with 1,000 and one with
how can you make such a generalization with just one observation??
2,000 atoms, with both PBC's, why does the one with 2,000 atoms converge
sooner to equilbrium if I am modeling at a certain temperature and pressure?
you didn't say how you "measure" whether you reach equilibrium.
Does the convergence only occur in one "cell" and the same results are
replicated to the others?
huh???