[gmx-users] Energy minimization by keeping heavy atom fixed

priyabrata panigrahi priyabrata0 at gmail.com
Thu Aug 26 09:08:45 CEST 2010

I have a protein structure determined by x-ray crystallography method where
hydrogen atoms were missing. I have added hydrogen atom. Now i need to do
energy minimization of this protein by keeping the heavy atom fixed at their
crystallographic position. How can I manage which atoms to be fixed and
which to keep flexible during EM and MD.

Thanks all
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