abhigna polavarapu wrote:
Hi,
I have to calculate the energy of each amino acid in the protein.
In one of the questions in mailing list
http://www.gromacs.org/pipermail/gmx-users/2001-November/000222.html
<http://www.gromacs.org/pipermail/gmx-users/2001-November/000222.html>
I came across this and this is what exactly what i should do. Can you
please explain that in a more clear way as I am getting an error when i
editted the steep.mdp file for the energygrps option saying that the
topology file topol.top does not match the out.gro file.
Does your problem also happen when you don't edit the .mdp file?
Mark
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