# Solvation Energy calculation

**URL:** https://gromacs.bioexcel.eu/t/solvation-energy-calculation/7825
**Category:** User discussions
**Tags:** mdp-parameters, simulation-setup
**Created:** [December 9, 2023, 1:49am UTC](https://gromacs.bioexcel.eu/t/solvation-energy-calculation/7825 "2023-12-09T01:49:25Z")
**Posts on this page:** 1
**Showing post:** 27

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### Author: ![MagnusL](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/magnusl/32/2380_2.png) [@MagnusL](https://gromacs.bioexcel.eu/u/MagnusL)
#### Post date: [December 13, 2023, 2:17pm UTC](https://gromacs.bioexcel.eu/t/solvation-energy-calculation/7825/27 "2023-12-13T14:17:24Z")

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Yes, that protocol looks good to me.

I’m sorry I was unclear. What I meant with “But in this case …” was when running with `couple-intramol = yes`, i.e. eliminating the molecule. With `couple-intramol = no` the obtained DG should correspond to DG\_solv, indeed, with the usual caveats for limited sampling.

There are no clear guide lines for when you can use `couple-intramol = no`. There is some discussion about it in the thread [TI - Free Energy - couple-intramol=no - #14 by hess](https://gromacs.bioexcel.eu/t/ti-free-energy-couple-intramol-no/4656/14).

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