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