Heey Lemon Jn

For your needs with MD simulations, I’d say QE would be computationally expensive. In contrast, GROMACS and NAMD should suit you better, especially GROMACS, as it apparently has more built-in tools.

Best,

Gabriel Vinicius

For calculating the binding free energy of glucose on the graphene surface, GROMACS is most suitable. It provides tools for MD simulations and free energy calculations (e.g., MM-PBSA, FEP). NAMD can also be used, but QE is better for quantum simulations, which may not be ideal here.

All of which can be easily done at mdsim360.com, a new platform that lets you run MD simulations entirely online without local installation.