[gmx-users] couple-moltype in FEP

[Alexander Alexander]

Dear Gromacs user,

I was wondering that how I can have for example two different
"couple-moltype" in free energy part of my *.mdp file in FEP, alchemical
transformation? The reason for having two is to perturb each of them
differently in ordered steps.

Also, would you please confirm me that the "gmx chi ..." can help find out
if the "dihedral angles" of an amino acid changes while adsorbing to a
surface? How much should be the deviation to say it remains unchanged?

Thanks,
Alex
Regards