[gmx-users] Fwd: Individual energies of amino acids
David van der Spoel
spoel at xray.bmc.uu.se
Fri Jun 8 20:26:19 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?
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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