Re: [gmx-users] question on diffusion during MD

Ramon Crehuet wrote: Dear gmx users, I am running MD simulations of a tetrameric protein and as I want to compare with neutron scattering data I need to take into account protein diffusion implicitly. If I use /nstcomm = 1/ (default value) the simulation (1 ns) leads to a minimal random motion (

[gmx-users] question on diffusion during MD

Dear gmx users, I am running MD simulations of a tetrameric protein and as I want to compare with neutron scattering data I need to take into account protein diffusion implicitly. If I use /nstcomm = 1/ (default value) the simulation (1 ns) leads to a minimal random motion (traslational and rotati