[gmx-users] lipid bilayer and umbrella sampling

If you add position restraints to your DPPC molecules, then you are changing your effective order parameter. The PMF for the solute along the normal to a restrained bilayer will have a different shape than a PMF for the solute along the normal to an urestrained bilayer. Whether or not this is a

Re: [gmx-users] lipid bilayer and umbrella sampling

Giovanni Mancini wrote: Dear Gromacs Users, I am trying to extract the potential of mean force of a small molecule in a DPPC bilayer. To this end, I applied the methodology described in an online manual written by Justin Lemkul. My problem is when I run biasing simulations of the molecu

[gmx-users] lipid bilayer and umbrella sampling

Dear Gromacs Users,     I am trying to extract the potential of mean force of a small molecule in a DPPC bilayer. To this end, I applied the methodology described in an online manual written by Justin Lemkul. My problem is when I run biasing simulations of the molecule near the interface (DPPC