[gmx-users] Steered MD simulation

Dear Gromacs Users! I'm investigating activation of the GPCRs receptor in the membrane Because of potentialy long time required for the activation of such receptors I want to perform some sort of steered MD simulation. For example I I want to change rotameric dihedrals of some important swith resi

Re: [gmx-users] steered MD simulation for calculating the PMF

lammps lammps wrote: Hello, I want to use the Steered molecular dynamics simulations to calculate the PMF with Gromacs. How could I write the pull code? Are there some examples? There are some in the list archives that people have posted. And what files the GMX will create when running

[gmx-users] steered MD simulation for calculating the PMF

Hello, I want to use the Steered molecular dynamics simulations to calculate the PMF with Gromacs. How could I write the pull code? Are there some examples? And what files the GMX will create when running the SMD code? Then how to obtain the PMF after full running? Is there any command for this?