Greetings! I am confused about the units of potential energy in gromacs. I have performed simulations of pure monoethanol (MEA) systems with certain parameters. The three systems I simulated consisted of 2400, 2800, and 3200 molecules of MEA, respectively, at 298 K and 1 bar. After reaching equilibrium, the potential energy of the systems (as computed from gmx energy were)
Number of MEA molecules MEA-MEA interaction energy (kJ/mol) In pure MEA 2400 409523.0 2800 477119.5 3200 545348.3 How, can the potential energy (with units kJ/mol) be different for different systems. It is all pure MEA, and the systems are in equilibrium. Also the units is per mole. Energy per mole should be independent of the number of molecules simulated? However, if I divide the energy by the number of molecules, it is roughly the same. 409523/2400 = 170.63; 477119.5/2800 = 170.39; 545348.3/3200 = 170.42. What is the unit now = kJ/mole/molecules? If I want to understand the strength of interactions between MEA molecules, should I choose 170 kJ/mol/molecules or 409523 kJ/mol? Regards, Dhawal -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.