[gmx-users] Sampling windows

Gavin Melaugh gmelaugh01 at qub.ac.uk
Wed Jan 5 16:08:05 CET 2011

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 fine,
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 this
matter for g_WHAM? Could someone please reply to me on this matter as it
has been a sticking point for me for quite sometime?

Many thanks

More information about the gromacs.org_gmx-users mailing list