Re: [gmx-users] potential energy per molecules or per mole

I already answered your question. If you prefer words like "extensive thermodynamic property," please consider your favorite equations from thermodynamics, in which a linear function of energies, values of PV or TS are present. On the other side, despite the fact that all of these equations hav

Re: [gmx-users] potential energy per molecules or per mole

Dear Alex, Thank you for your response. I agree with all your statements. My issues are with units. In the first case, should it be kJ (total energy), as it is the Total potential energy_of the system_? Total energy of the system is an extensive thermodynamic property. I mean, for example, volum

Re: [gmx-users] potential energy per molecules or per mole

The potential energy _of the system_ is reported, and that's directly proportional to the number of molecules you have in your box. Energy per mole is a unit regardless of the number of molecules. After you properly rescale the total energy with the number of molecules, you still get kJ/mol, of

[gmx-users] potential energy per molecules or per mole

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 equili