My simulation system contains several ions surrounded by water molecules. The “ lj/cut/tip4p/long” pair style is used to describe the intermolecular interactions in the system. I am trying to calculate the ion-water interaction energies by using the following commands in Lammps:
"compute 1 all property/local patom1 patom2
compute 2 all pair/local dist eng "
However, it shows the error messages of “Pair style does not support compute property/local and compute pair/local” This error doesn’t show when I use SPC/E water model with the “lj/cut/coul/long” pair style.
Are there any other methods by which I could calculate the interaction energy between an ion and water molecules modeled by TIP4P/2005 model ? I look forward for your advice. Thanks