Sonu Kumar

2 Questions 7 Answers 0 Followers

Questions related from Sonu Kumar

In MD simulation of polymers, how many chains of polymers must be taken in order to get correct results (one chain has 200 monomers)?

The monomer has 9 atoms each.

27 April 2017 2,686 3 View

LAMMPS fix : Which fix should I use if I want to study diffusion of a small molecule in a polymer (fix npt nvt nve or something else)?

I know I have to use compute msd and fix vector (or fix ave/time) but as for the main fix, which one should I use? I used fix npt and I got extremely high results. I used fix nvt and the msd...

25 December 2016 295 7 View