Dear LAMMPS users,
I’m a little confused about parametrization of LAMMPS DPD. Now, I’m trying to reproduce the previous study obtained by DPD (http://www.sciencedirect.com/science/article/pii/S0360319914031085). They performed ordinary DPD, that is, m=rc=kBT=1, sigma=3 and gamma=4.5. And aii is 104. aijs were converted by aij = aii + 3.27xij. They introduced harmonic bond potential between polymer beads. Force constant and rs are 100 and 0.86, respectively. When I try to calculate such system, can I use those parameters without change?
pair_style dpd 1.0 1.0 123456
pair_coeff 1 1 104.0 4.5
bond_coeff 1 50.0 0.86
According to LAMMPS manual, “units lj” is unitless but all units are reduced by epsilon and/or sigma. In my DPD calculation, all epsilon and sigma (in lj units, not DPD’s) can be ignored as 1?
I attached my input file. I would appreciate it if you would give me some advice.
in.DPD_Naf (765 Bytes)