[gmx-users] qyestion about restriction

reisingere at rostlab.informatik.tu-muenchen.de reisingere at rostlab.informatik.tu-muenchen.de
Fri Jul 27 11:37:02 CEST 2012

Hi everybody,
I want to minimize only the hydrogen atoms of my protein but NOT the rest
of it. For this reason I use a restriction file produced by pdb2gmx with
the -i option.
But still the atoms are minimized a bit. Because when I calculate the RMSD
with the program g_confrms of my structure before and after the
minimization ignoring the hydrogen atoms (Protein-H) the RMSD value is
SO is there are possibility to completely fix those atoms. So that they
just do not move?

Thank you,

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