[gmx-users] Sampling windows
x.periole at rug.nl
Wed Jan 5 16:25:07 CET 2011
On Jan 5, 2011, at 4:08 PM, Gavin Melaugh wrote:
> Dear all
> I have generated a PMF curve for introducing a guest molecule into a
> host molecule using the umbrella sampling method. The curve seems
> but there are no overlaps between histograms in the barrier region. To
> circumvent this I have added more windows in this region and to ensure
> sampling have increased the force constant only in this region. The
> windows in this problematic region are now not equally spaced. Does
> matter for g_WHAM?
Nope it does not matter.
> Could someone please reply to me on this matter as it
> has been a sticking point for me for quite sometime?
> Many thanks
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