[gmx-users] Help with respect to processing protein with FE2+
Prasanth G, Research Scholar
prasanthghanta at sssihl.edu.in
Mon Dec 24 16:12:07 CET 2018
One of the proteins of my interest, has a FE2+ in the center and as it
plays a main role in the activity of the protein, it cannot be removed.
Can you please suggest a solution. I have tried with CHARMM and GROMOS,
with no success.
After reading a bit, I understood that, the charges on the ions cannot be
represented effectively as we generalized the residues as spheres and ions
cannot be represented with such a generalization. But, i have not found any
solution as to how to edit the protein.pdb file, so that the program
Hoping that someone can help me with this.
Wishing you and your family a Merry Christmas.
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