# Umbrella Sampling for Protein-Ligand Complex

**URL:** <https://gromacs.bioexcel.eu/t/umbrella-sampling-for-protein-ligand-complex/2238>\
**Category:** User discussions\
**Created:** [May 27, 2021, 10:33pm UTC](https://gromacs.bioexcel.eu/t/umbrella-sampling-for-protein-ligand-complex/2238 "2021-05-27T22:33:47Z")\
**Posts on this page:** 1\
**Page:** 1

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**Author:** ![konstantina](https://avatars.discourse-cdn.com/v4/letter/k/278dde/32.png) [@konstantina](https://gromacs.bioexcel.eu/u/konstantina)\
**Post date:** [May 27, 2021, 10:33pm UTC](https://gromacs.bioexcel.eu/t/umbrella-sampling-for-protein-ligand-complex/2238/1 "2021-05-27T22:33:47Z")

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GROMACS version: 2018.1  
GROMACS modification: Yes/No  
Here post your question  
I have performed molecular dynamics simulations for a protein-ligand complex, specifically for 2BEG and siderol, a small organic compound, using CHARMM36 force field. I wish to conduct an Umbrella Sampling simulation for the same protein-ligand complex, using the same force field and tip3. I know that a tutorial exists, but I would like something more specific for ligands. Are there any useful articles, reviews, tutorials? I am at loss and don’t know how to proceed.

Thanks in advance