Dear Lammps users,
I am hoping to simulate molten salts using Lammps and plan on using the Tosi/Fumi potential with k-space calculations performed using the Ewald summation.
I was looking through various literature regarding this class of pair potential and noticed that the parameter convention for the parameter referred to as “D” (Corresponding to the dipole-quadrupole term) appears to be different for Lammps. In particular a positive sign appears in your documented expression for this term as opposed to a negative which I have observed in all other literature.
If someone could confirm whether this is a genuine change of convention or a typing mistake in the Lammps documentation it would be much appreciated.
Thank you in advance, James.
Dear Lammps users,
I am hoping to simulate molten salts using Lammps and plan on using the Tosi/Fumi potential with k-space calculations performed using the Ewald summation.
I was looking through various literature regarding this class of pair potential and noticed that the parameter convention for the parameter referred to as “D” (Corresponding to the dipole-quadrupole term) appears to be different for Lammps. In particular, a positive sign appears in your documented expression for this term as opposed to a negative which I have observed in all other literature.
If someone could confirm whether this is a genuine change of convention or a typing mistake in the Lammps documentation it would be much appreciated.
Thank you in advance,
James.
Which LAMMPS pair style are you referring to?
Steve