Re: [gmx-users] Fwd: Individual energies of amino acids

abhigna polavarapu wrote: Hi Mark, I need to calculate the individual energies of aminoacids using Gromacs. But while using energygrps option in .mdp file for each amino acid I can only calculated the nonbonded energies of this residue. Is there a way where I can calculated th

Re: [gmx-users] Fwd: Individual energies of amino acids

abhigna polavarapu wrote: Hi Mark, I need to calculate the individual energies of aminoacids using Gromacs. But while using energygrps option in .mdp file for each amino acid I can only calculated the nonbonded energies of this residue. Is there a way where I can calculated th

[gmx-users] Fwd: Individual energies of amino acids

Hi Mark, I need to calculate the individual energies of aminoacids using Gromacs. But while using energygrps option in .mdp file for each amino acid I can only calculated the nonbonded energies of this residue. Is there a way where I can calculated the bonded interactions for each ami