Umbrella Sampling and Protein-Ligand Complex using Chemical Ligand?

User discussions
1

GROMACS version: 2020.3
GROMACS modification: Yes/No
Here post your question:

Is it possible to perform Umbrella Sampling and Protein-Ligand Complex Analysis using a Chemical (CBX) Ligand in lieu of a protein?

Thanks:)
Joel

2

Hi,

Yes, that’s all possible - there is nothing specific to being a protein in GROMACS, when it comes to umbrella sampling; as long as you can define a group of atoms for the thing that you want to pull, you are good to go.

3

Hi cblau ok and thank you for your kind update.:)