[gmx-users] Umbrella sampling - position restraints

Dear GROMACS users, I followed the Umbrella Sampling tutorial to run a simple simulation of pulling polymer chain from the surface of micelle. I used position restraints for the initial equilibration, however I realized a typo in the define=-DPOSRES mdp files for pulling, US_NPT and US_MD simulati

Re: Aw: [gmx-users] Umbrella sampling- force vs time plots

Thanks Justin and Stephan, One more question, while pulling from the interior of a multiple monomer micelle structure, I used higher force constants (5000 kJ/mol/nm^2) for position restraints on the reference group to keep the system intact. I am assuming that I have to use different pull_k1 for

[gmx-users] Umbrella sampling- force vs time plots

Hello all, I am trying to understand the force vs time plots using Gromacs' umbrella sampling method. I am trying to pull a short polymer chain from the interior of a micelle and see what the PMF looks like. I use the following parameters to run the pulling simulation for 500ps to pull the polymer