[gmx-users] Vibrational, rotational and translational energy

qasimpars at gmail.com qasimpars at gmail.com
Mon Feb 6 16:59:00 CET 2017

Dear users,

Is that possible to calculate/get the vibrational, rotational and translational energy of a protein per residue with GROMACS? 

Total energy of a molecule physically consists of electronic, vibrational, rotational and translational parts. But GROMACS calculates only the bonded and non-bonded energies. How do the bonded and non-bonded energies represent the total energy of a system. I get confused :(

Thanks in advance.

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