# What are the correct procedure to calculate the dipole moment in gromacs?

**URL:** https://gromacs.bioexcel.eu/t/what-are-the-correct-procedure-to-calculate-the-dipole-moment-in-gromacs/6741
**Category:** User discussions
**Tags:** analysis-tools
**Created:** [July 3, 2023, 2:09pm UTC](https://gromacs.bioexcel.eu/t/what-are-the-correct-procedure-to-calculate-the-dipole-moment-in-gromacs/6741 "2023-07-03T14:09:05Z")
**Posts on this page:** 1
**Page:** 1

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### Author: ![Pramod9669](https://avatars.discourse-cdn.com/v4/letter/p/c2a13f/32.png) [@Pramod9669](https://gromacs.bioexcel.eu/u/Pramod9669)
#### Post date: [July 3, 2023, 2:09pm UTC](https://gromacs.bioexcel.eu/t/what-are-the-correct-procedure-to-calculate-the-dipole-moment-in-gromacs/6741/1 "2023-07-03T14:09:05Z")

</div>

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?