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

Nawel Mele nawel.mele at gmail.com
Wed Dec 5 16:18:26 CET 2018

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,



Dr Nawel Mele,
T: +33 (0) 634443794 (Fr)

+44 (0) 7704331840 (UK)

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