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
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