[gmx-users] different springs - WHAM

Steven Neumann s.neumann08 at gmail.com
Tue Feb 12 15:40:06 CET 2013

Dear Gmx Users,

I know it is possible to combine windows with different spring
constants into the one PMF curve using g_wham.

Do I have to somehow tell g_wham that one or two windows have
different spring constants?

For instance - I got the better histogram overlap with lower force
constant in one window. When I replace this window into the window
with the sring constant like all windwos (worse overlap) both PMF
curves differ app. 2kcal/mol which is around 30% of the overall

Is there any error I should inroduce when one window differ in terms of k1?

The deltaG value of my PMF with all the same windows (springs) is the
exact experimental value but has worse overlap.

Can you advise?


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