Does anyone want to share a method to calculate the diffusion coefficient u=
nder periodic boundary condition? I'm running LAMMPS 2004 for protein in =
hydrated lipids, and have 1000 snapshots(dump atom) of the simulations. I=
found that my water molecules move from one sim. box to another as time =
goes, but haven't a clue to obtain a correct way to calculate the diffusi=
on coefficient with Einstein-relationship.
Thanks in advance,
Dept. of Chem. Eng.
TAMU 3122 Texas A&M University
College Station, TX 77840