[gmx-users] Umbrella sampling windows
lkingsle at purdue.edu
Tue Feb 15 16:06:16 CET 2011
I agree with Justin, 3000 kj/molnm2 seems pretty high. I've been using
about a 1000kj/molnm2 force constant with window separation of about
0.8, that seems to work well for my system.
On 02/15/2011 09:51 AM, Susana Tomasio wrote:
> Hi all,
> I'm running umbrella sampling of an ion through a lipid bilayer with
> gromacs 4.5.1.
> 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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