coul-lambdas turns off all coulombic interactions in system instead of the molecule specificed in the couple-moltype
I have a ligand with zero partial charges and I'm interested in calculating the free energy of decoupling this ligand.
I have used couple-moltype to specify the molecule to be decoupled to ZR, which is the ligand.
Since the ligand ZR has no partial charge, I would expect coul-lambdas to do nothing.
However, setting the coul-lambdas to 1 turns off all coulombic interactions in the system, leading to water mixing with the membrane.
Setting coul-lambdas to 0, on the alther hand, keep the coulombic interactions on normally.
I have uploaded a short simulation as well as the file need to produce the tpr file (npt.tpr).
The tpr file can be generated by gmx grompp -f npt.mdp -c nvt.gro -o npt.tpr -n index.ndx
The genrated file is the npt.xtc