Discussion:
[gmx-users] Umbrella sampling, choice of number of windows
Nawel Mele
2018-12-05 15:18:10 UTC
Permalink
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: +33 (0) 634443794 (Fr)

+44 (0) 7704331840 (UK)
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