[gmx-users] Energy units

Cheong Wee Loong, Daniel dcheong at ihpc.a-star.edu.sg
Thu Jan 7 06:51:33 CET 2010

Hi all,

This may be a silly and trivial question, but the energy unit given in Gromacs is kJ/mol.  What I don't quite understand is, the energy is per mole of what exactly?

The energy is system size dependent, so if I double the number of molecules, the energy will double accordingly.  But then the unit kJ/mol seems to imply that it is size-independent.  So how do I reconcile this?

Also, let's say I have a protein molecule surrounded by water molecules.  Again in this case, I don't quite understand what "per mole" means in this case.

Thanks in advance for any insights you can teach me.


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