Re: [gmx-users] Time step problem on coarse-grained LJ chain

Hi Chrysostomos, To understand this, you have to understand how jumps are removed. I explained that before, and it's in the archive somewhere. The bottom line is that jumps can't be removed properly when intervals between frames are too large, or the changes in position are too large relative to t

[gmx-users] Time step problem on coarse-grained LJ chain

Dear all I am trying to simulate a Lennard-Jones coarse-grained polymer melt. Until know I simulated only one chain, in order to check if the parameters I used are OK. I simulated one chain of 50 LJ particles with *ε=1KJ/mol, m=1gr/mol, σ=1nm*. This means that my characteristic time of the system