Re: [gmx-users] periodic boundary box

Qian Wang wrote: Hi, I use Gromacs4.0.5 to run a 20 ns npt simulation in periodic boundary box. At first I put peptide in the center of the box, then I write comm_mode = linear in *mdp file. However, the peptide still moves out of the box and go through to the other side of the box. Is the

[gmx-users] periodic boundary box

Hi, I use Gromacs4.0.5 to run a 20 ns npt simulation in periodic boundary box. At first I put peptide in the center of the box, then I write comm_mode = linear in *mdp file. However, the peptide still moves out of the box and go through to the other side of the box. Is there any method that ca