[gmx-users] Umbrella sampling, choice of number of windows
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 ?
Dr Nawel Mele,
T: +33 (0) 634443794 (Fr)
+44 (0) 7704331840 (UK)
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