[gmx-users] Umbrella sampling of peptide-membrane system

[Mijiddorj B]

Dear GMX users,

I would like to ask about position restraint during the umbrella sampling.
1. Is it need to make position restraint of lipid bilayer during the
umbrella sampling simulation?
2. The position restraint was used for the B chain of amyloid-beta peptides
in prof. Justin's tutorial. Can I run the simulations without position
restrain of lipid molecules in the case of lipid bilayer?
or
3. Can I use the position restraint for only phosphorus atoms of the
headgroups of both leaflets?

If you have any experience, please let me advise which one is better for
this kind of calculation.

Best regards,

Mijiddorj