GROMACS version: 2020.2
GROMACS modification: No
I wanted to calculate the vdW and ES energy between two molecular groups in my system. However, I have only been successful in calculating vdW and ES energy of the whole system. To calculate the energies between the molecular groups, would I have to make an index file for the 2 molecular groups and use this folder as an input for the gmx energy command or is there something else I should approach? Please let me know any help is appreciated.