Hi Everyone,
I'm interested in calculating the solvation free energy of some small molecules in water using NNP models. I'd like to apply the Free Energy Perturbation (FEP) method in Lammps for this purpose. I wounder if it's possible to preform such calculations using the lammps/n2p2 interface. Many thanks.
Hi Everyone, I'm interested in calculating the solvation free energy of some small molecules in water using NNP models. I'd like to apply the Free Energy Perturbation (FEP) method in Lammps for this purpose. I wounder if it's possible to preform such calculations using the lammps/n2p2 interface. Many thanks.
Best, Mostafa