GROMACS version: 2024.3
GROMACS modification: No
Hi,
I have been wanting to simulate a membrane bound SPT complex that has a covalently linked PLP to lysine. I have found proper parameters for PLP in this study. You can find those below:
PLP_prm.txt (1.6 KB)
PLP_rtf.txt (2.7 KB)
However I seem to be struggling on how to proceed from here, I have not simulated covalent ligands before, the extra membrane adds another level of complexity as well, as I usually use CHARMM-GUI for this. But this does not seem to work at the moment for this covalent case (opened an issue there as well).
Could anyone help me with this matter? Would be greatly appreciated.
Warm regards,
Wout