[gmx-users] Umbrella sampling with temperature and pressure coupling method problem

Dear all, I want to use umbrella sampling to calculate the PMF of the conformational transition of a protein. What temperature coupling method and pressure coupling method should I use? Berendsen temperature coupling or Nose-Hoover temperature coupling? Or each one is OK? -- gmx-users

[gmx-users] Umbrella sampling with temperature and pressure coupling method problem

Use Langevin dynamics (the sd integrator) to control the temperature. You are sure to get the correct ensemble that way and if you are doing US then you can not extract dynamics anyway. Hopefully somebody else can address the pressure coupling for you, but probably you need to provide more