[gmx-users] Constraining hydrogen - heavy atom bonds with different naming.
addiw7 at googlemail.com
Tue Mar 1 19:24:53 CET 2016
Dear Gromacs Experts,
I am pretty sure I have already answered this question long time ago but I
it. What I did is I added a new residue for my system and it contains
Now, the thing is that all atoms names start with "M", so I have MH21,
MH22, MCA1, etc.
atoms. I want to constrain hydrogen - heavy atom bonds:
constraints = h-bonds
and I am not sure whether I constraint those novel hydrogens. In other
words, how does
Gromacs 5.0.4 know that my atom is a hydrogen? Based on atomic number in
ffnonbonded.itp or based on atom name/type?
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