Hello Susana,
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.
-Laura
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,
Susana
--
Laura Kingsley
Graduate Student
Medicinal Chemistry and Molecular Pharmacology
Purdue University
Office: RHPH 504A
575 Stadium Mall Dr.
West Lafayette, IN 47907
Office Phone: (765) 496-6643
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