[gmx-users] Calculating energies of amino acids in a protein using g_energy

Mark Abraham Mark.Abraham at anu.edu.au
Wed May 16 00:54:37 CEST 2007

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?


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