Dear lammps users,
I tried to calculate the hydration energy of a surface. In order to do that, I need to calculate the the energy of one liquid water molecule,which is the sum of the calculated self-energy of an isolated water molecule and the condensation energy of water.
I tried to get the self-energy of an isolated water molecule through energy minimization in lammps, but the value(-0.0061606862 Kcal/mol) seemed not correct.
Please help.
Best wishe,
Kane