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

[David van der Spoel]

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?
no.

> Thank you
> abhigna
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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