[gmx-users] Umbrella sampling windows

Susana Tomasio susietomasio at gmail.com
Tue Feb 15 15:51:39 CET 2011

Hi all,

I'm running umbrella sampling of an ion through a lipid bilayer with gromacs
I used g_wham to create the histograms of the configurations within the
umbrella sampling windows (1 Angstrom interval).
I did not get a sufficient overlap between the windows, so I was wodering
which is the better way of increasing the sampling:  to
 include additional windows in the regions where there is no overlap or to
increase the force constant ?
If I increase the force constant can I continue the simulation with the new
constant or do I have to start again?
I used a force contant of 3000 kJ mol^-1 nm^-2.

Thank you in advance,

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