[gmx-users] window spacing in umbrella sampling

[faride badalkhani]

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:

https://www.dropbox.com/s/2yzmbyl2nrt6hwq/histo.xlsx?dl=0

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

Regards,
F.