[gmx-users] Umbrella - Force constant

Steven Neumann s.neumann08 at gmail.com
Tue Jul 3 14:41:59 CEST 2012

Dear Gmx Users,

Do you know or can you suggest some results based on the comparison of
the force constant in Umbrell Sampling? Any literature?

As far as I understand when you use the same staring coordinates (from
the same pulling simulation) for windows but you just change the force
constant (e.g. from 500 to 2000 kJ/mol nm2) you should increase number
of windows (for f=2000) as smaller force constant will cover wider
neigboruring distances - that makes sense.
I am curious whether the final result will be the same? I guess with
stronger force it will converge faster but more windows are required.
is it the only one difference?



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