[gmx-users] dipole momentum calculation in Gromacs/CPMD

[yayan at chemie.fu-berlin.de]

Dear all,

Would some one please explain how the dipole momentum is calculated
in the GMX interface? For the quantum part, is the calculation the
same as that in CPMD, i.e., based on Wannier function if used?

Thank you so much for your consideration.

Best regards,
Yun-an Yan