[gmx-users] Spherical Position Restrain from the center of the Box

Hello dear GMX Users, Through scripting, I have an itp-like file to restrain all atoms that are NOT within a 30 angstroms radius from the center (a trimmer + water + ions). This selection includes both protein and solvent atoms, which may be a problem when assigning this selection to the TOP

Re: [gmx-users] Spherical Position Restrain from the center of the Box

Hi Ricardo, Unfortunately that is not possible. What you can do is rearrange the water in the structure and use two water moleculetypes, one with and one without position restraints. It might be nice to have something like global_position_restraints, added under [ system ], but that needs to be