[gmx-users] Force constant in g_wham

Jochen Hub jhub at gwdg.de
Thu Jun 28 13:17:41 CEST 2012


the umbrella potential is 0.5*k*(z-z0)^2


Am 6/14/12 11:41 PM, schrieb rainy908:
> Dear gmx-users,
> I am writing to clarify that the force constant kappa for g_wham corresponds to K_i itself, and not the quantity (1/2)*K_i in the umbrella potential W_i(ξ) = (K_i/2)*(ξ-ξ_i)^2.
> I recall reading somewhere that the force constant sometimes includes the (1/2) term in front of K_i, and sometimes not.
> Thank you,
> Lili

Dr. Jochen Hub
Computational Molecular Biophysics Group
Institute for Microbiology and Genetics
Georg-August-University of Göttingen
Justus-von-Liebig-Weg 11, 37077 Göttingen, Germany.
Phone: +49-551-39-14189

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