[gmx-users] Umbrella sampling: window distance - harmonic force constant

Hermann, Johannes J.Hermann at lrz.tu-muenchen.de
Tue Mar 27 10:44:24 CEST 2018

Dear All, dear Justin,

I am playing around with my umbrella sampling setup and I was looking at 
your paper which you linked in your umbrella sampling tutorial 
("Assessing the Stability of Alzheimer’s Amyloid Protofibrils Using 
Molecular Dynamics").
Up to a distance of 2nm you use a 0.1nm spacing, beyond a 0.2nm spacing. 
Which harmonic force constant pull_coord1_k do you use for the 0.1nm 
spacing? In comparison to the 0.2nm spacing, where pull_coord1_k=1000.
Is there a general rule of thumb between window distance and force 
constant? Or is it always try and error while checking the histograms?
Thank you very much.

All the best


*Technische Universität München*
*Johannes Hermann, M.Sc.*
Lehrstuhl für Bioverfahrenstechnik
Boltzmannstr. 15
D-85748 Garching
Tel: +49 8928915730
Fax: +49 8928915714

Email: j.hermann at lrz.tum.de

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