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Ulf R. Pedersen 2017-09-21 13:58:51 +02:00 committed by GitHub
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This bias potential is used to study solid-liquid transitions with the interface pinning method.
Reference:
[Ulf R. Pedersen, J. Chem. Phys. 139, 104102 (2013)]
Usage snip:
fix [fix-name] [groupID] rhoKUmbrella [nx] [ny] [nz] [kappa] [anchor-point]
thermo_style custom step temp pzz pe lz f_umbrella f_umbrella[1] f_umbrella[2] f_umbrella[3]
where the parameters set the harmonic bias potential U=0.5*kappa*(|rho_k|-anchor-point)^2
with the wave-vector elements of rho_k to k_x = (2 pi / L_x) * n_x, k_y = (2 pi / L_y) * n_y and k_z = (2 pi / L_z) * n_z.