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 rotational), but when using/ nstcomm = total_steps_of_the_simulation/ the protein is moving much more towards a quite defined direction. Am I actually introducing traslational diffusion or is it an artifact?
Thanks in advance, Ramon _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
