Dear Gromacs users,
I want to perform umbrella sampling in order to calculate the PMF for
pulling a molecule from a surface. For evaluation, I use gmx wham with
bootstrapping, and Gromacs version is 2018.4.
I've noticed that my results strongly depend on the number of bins, with
peak heights differ in the magnitude of several kJ/mol. The histograms
display reasonable overlap. I've tried to alter the number of bins to
search for convergence (starting from default 200, I used up to 10000
bins), though convergence was not achieved. Is this an expected
behaviour and is the default 200 a suitable number of bins?
Thanks,
Andreas
--
M. Sc. Andreas Mecklenfeld
Technische Universität Braunschweig
Institut für Thermodynamik
Hans-Sommer-Straße 5
38106 Braunschweig
Deutschland / Germany
Tel: +49 (0)531 391-2634
+49 (0)531 391-65685
Fax: +49 (0)531 391-7814
http://www.ift-bs.de
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