[gmx-users] energy components in g_energy

[Yutian Yang]

Dear all,

I have a single polymer chain system and I need to calculate its interaction with the solvent. When I use the g_energy, I get the short range LJ for different energy components, as shown in below:

Statistics over 580000001 steps [ 100000.0000 through 3000000.0000 ps ], 12 data sets
All statistics are over 116000001 points

Energy                      Average   Err.Est.       RMSD  Tot-Drift
-------------------------------------------------------------------------------
LJ (SR)                     -139447         --    328.792   0.232464  (kJ/mol)
Total Energy                -117074         --    404.741  -0.582685  (kJ/mol)
LJ-SR:PEO-PEO              -329.944         --    91.6219    -23.844  (kJ/mol)
LJ-SR:PEO-WF_W             -2612.84         --    155.686    41.2527  (kJ/mol)


My question is, is the PEO-PEO (the polymer) LJ the energy upon one PEO bead then average over all beads or the LJ of the whole chain?

Thank you so much!


Sincerely
Yutian (Shirley) Yang
Biomedical and Chemical Engineering
329 Link Hall Syracuse University
Syracuse NY 13244
yyang18 at syr.edu<mailto:yyang18 at syr.edu>