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

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jun 12 02:53:27 CEST 2007

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 the bonded interactions for each 
> amino acid?

I answered this already. 
http://www.gromacs.org/pipermail/gmx-users/2007-June/027899.html Please 
don't re-post identical questions.


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