GROMACS version: 2023
GROMACS modification: Yes/No
Hi all… I’m new to GROMACS and I need to run a ligand bound membrane protein simulation. Also, I need to calculate FEP for the ligand.
Can anyone please help me in guiding with the procedure or any detailed note which I can use.
I’m really stressed as I don’t understand looking at many available resources. Thank you so much in advance.