[gmx-users] Energy Decomposition

[xy21hb]

Dear Gmxers,


I have a binary system, e.g. protein in water. I would like to have the energy of the water over the trajectory.


I can do
1.
using "energygrps = Protein SOL", it only gives, LJ-14, Coul-SR, .... energies, but the Energy still shows for the whole system


2.
using index.ndx to trjconv the total traj into SOL only traj and then g_energy


I wonder if there is any difference between the two.


Thanks,


Yao