Re: [gmx-users] g_dipole ? = what is the bond length of the ionic bond in the dipole moment calculation?

On 2010-10-20 06.06, Chih-Ying Lin wrote: Hi molecule dipole is 48.0 sum of q_i x_i x_i the bond length for covalent bond. No. x_i is the atomic position. but what is x_i for salt-molecule? For salt-molecule, the ionic bonds are broken in water solvent and the counter ions are spread

[gmx-users] g_dipole ? = what is the bond length of the ionic bond in the dipole moment calculation?

Hi molecule dipole is 48.0 sum of q_i x_i x_i the bond length for covalent bond. but what is x_i for salt-molecule? For salt-molecule, the ionic bonds are broken in water solvent and the counter ions are spread among the water. What is the x_i of the ionic bond in the dipole moment calculation?