[gmx-users] window spacing in umbrella sampling

faride badalkhani farideh.khamseh at gmail.com
Fri Jan 6 20:22:36 CET 2017

Dear GROMACS users,

I have performed pulling simulations on polymer-drug complex an each window
was obtained by an increment of 1 Å from the previous window, and for each
window, 5 ns MD simulation was performed. But the histogram for the first 6
windows is as follows:


I am very beginner in Umbrella sampling. Could you tell me how should I
change the sampling to get a reasonable histogram, please?


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