GROMACS version: 2020.2
GROMACS modification: Yes/No
Here post your question
I have a protein in water, and I would like to know the pair potential energies between each water oxygen and the protein backbone for every trajectory frame to construct a spatial map of potential energy (that, eventually, I will average over time).
I thought that enemat might be the way forward, but as I am a new user, I do not know how to perform the correct selection/grouping that allows me to retrieve the 3d structural information. Any suggestions?