[gmx-users] Minimization with DPOSRE
s.neumann08 at gmail.com
Wed May 16 11:54:44 CEST 2012
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?
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