[gmx-users] Query regarding the use of g_energy command to extract free energies

[#SUKRITI GUPTA#]

Dear Gromacs users,


I wanted to compare the free energies of two different aqueous systems: one containing an ions and a counter ion in bulk water and other containing counter ion in the first solvation shell of the other ion. Can I simply do nvt simulations for both the systems and use g_energy command to extract the free energies for both systems separately and compare them or I need any other method like the free energy methods specified in many tutorials.


Thanks and Regards

Sukriti

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Sukriti Gupta (Ms) | PhD Student | Energy Research Institute @ NTU (ERI at N) | Nanyang Technological University
N1.3-B4-14, 50 Nanyang Avenue, Singapore 639798
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