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

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

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

- Original Message - From: priyabrata panigrahi priyabra...@gmail.com Date: Thursday, August 26, 2010 17:09 Subject: [gmx-users] Energy minimization by keeping heavy atom fixed To: gmx-users@gromacs.org I have a protein structure determined by x-ray crystallography method where