GROMACS version: 2019.6
GROMACS modification: No
Here post your question
gmx dipoles -en prod10.edr -f p10.xtc -s prod10.tpr -n index1.ndx -o dipole.xvg
Using 5 as mu_max and -1 as the dipole moment.
WARNING: EpsilonRF = 0.0, this really means EpsilonRF = infinity
Program: gmx dipoles, version 2019.6
Source file: src/gromacs/gmxana/gmx_dipoles.cpp (line 1637)
Fatal error:
Due to new ways of treating molecules in GROMACS the total dipole in the
energy file may be incorrect, because molecules can be split over periodic
boundary conditions before computing the dipole. Please use your trajectory
file.
Please clear to me how can I calculate the dipole moment in gromacs?