Hello experts, I did a LJ particles simulation, where I simulated two systems, 100 particle and 400 particle. For 100 particles energy is: Energy Average Err.Est. RMSD Tot-Drift ------------------------------------------------------------------------------- Potential 0.126288 0.029 0.615731 -0.0324041 (kJ/mol) Kinetic En. 337.039 0.24 27.6568 0.443176 (kJ/mol) Total Energy 337.165 0.22 27.6615 0.410771 (kJ/mol) For 400 particle energy is: Energy Average Err.Est. RMSD Tot-Drift ------------------------------------------------------------------------------- Potential 0.502517 0.042 1.34584 0.220501 (kJ/mol) Kinetic En. 1359 0.82 56.1468 -1.24836 (kJ/mol) Total Energy 1359.5 0.78 56.1548 -1.02787 (kJ/mol) Since both systems have exact same operating conditions, only particle number has been changed, the per particle energy should be same, right? Here I see the energies has become 4 times in the second case. Then what is meaning of reporting energies in "KJ/mol" ? There is nothing like my system is not fully equilibrated, I have thoroughly checked, the both systems are well equilibrated. Please help in understanding these energies. Thank you -- Gromacs Users mailing list
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