# Relative Binding Free Energy Calculation of Protein-Ligand Complex

**URL:** <https://gromacs.bioexcel.eu/t/relative-binding-free-energy-calculation-of-protein-ligand-complex/9005>\
**Category:** User discussions\
**Created:** [April 27, 2024, 5:06pm UTC](https://gromacs.bioexcel.eu/t/relative-binding-free-energy-calculation-of-protein-ligand-complex/9005 "2024-04-27T17:06:40Z")\
**Posts on this page:** 3\
**Page:** 1

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**Author:** ![Kankana](https://avatars.discourse-cdn.com/v4/letter/k/7993a0/32.png) [@Kankana](https://gromacs.bioexcel.eu/u/Kankana)\
**Post date:** [April 27, 2024, 5:06pm UTC](https://gromacs.bioexcel.eu/t/relative-binding-free-energy-calculation-of-protein-ligand-complex/9005/1 "2024-04-27T17:06:40Z")

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GROMACS version: 2022.3  
GROMACS modification: No  
Dear GROMACS Community Forum,

I would like to compute the relative binding free energy change of the protein-ligand complex using Thermodynamic Integration method. Is there any tutorial for using TI method of Protein-ligand complex ?  
Your suggestions would be highly appreciated.

Thanks &Regards  
Kankana Bhattacharjee  
Ph.D. Scholar  
Department of Chemistry  
Ashoka University  
Sonipat, Haryana, India

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**Author:** ![scinikhil](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/scinikhil/32/3483_2.png) [@scinikhil](https://gromacs.bioexcel.eu/u/scinikhil)\
**Post date:** [April 27, 2024, 6:22pm UTC](https://gromacs.bioexcel.eu/t/relative-binding-free-energy-calculation-of-protein-ligand-complex/9005/2 "2024-04-27T18:22:54Z")

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> [@Kankana](#):
>
> Kankana Bhattacharjee

I did not find any direct tutorial for this, but you can do by seeing the literature. There are some small tutorials in other packages and in weblinks.

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**Author:** ![wrhamilt](https://avatars.discourse-cdn.com/v4/letter/w/b487fb/32.png) [@wrhamilt](https://gromacs.bioexcel.eu/u/wrhamilt)\
**Post date:** [May 8, 2024, 9:10pm UTC](https://gromacs.bioexcel.eu/t/relative-binding-free-energy-calculation-of-protein-ligand-complex/9005/3 "2024-05-08T21:10:48Z")

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I have been looking for the same tutorial. There doesn’t seem to be any simple tutorial for relative binding calculations using TI. I have only been able to find absolute binding free energy tutorials. I haven’t found anything in the GROMACS documentation, [Tutorials · GitLab](http://gitlab.com/gromacs/online-tutorials), or the alchemistry wiki. The Lemkul tutorials ([GROMACS Tutorials](http://www.mdtutorials.com/gmx/)) also don’t have anything for this specific case. Please let me know if you find anything!