[gmx-users] Umbrella sampling, choice of number of windows

[Nawel Mele]

Dear Gromacs Users,

I would like to perform umbrella sampling on a protein using RMSD as CV.
RMSD would be measured between the simulated structure and a so called
active conformation and between an inactive conformation. To do that I am
using PLUMED. However, I am new with US simulation and I would like to know
if there is a protocol to determine how many windows to use ?

Best regards,

Nawel
--
Dr Nawel Mele,
T: [phone] (Fr)

[phone] (UK)