Dear Gmx Users, I would like to run energy minimization with some atoms restrained - this is a surface made of atoms which do not share any bonds. So the EM of water only. I tries to use define = -DPOSRES in my EM file but then the surface atoms change their positions. Thus, when I want to run NVT equilibration I got errors of water molecules which cannot be settled so EM is needed. Would you advise something?
Steven
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