# alanine dipeptide 2d umbrella sampling data # 10 x 10 grid of restraints # Each state was sampled from p_i(x) = Z_i^{-1} q(x) q_i(x) where q_i(x) = exp[kappa*cos(phi(x)-phi_i) + kappa*cos(psi(x)-psi_i)] # phi(x) and psi(x) are periodic torsion angles on domain [-180, +180) degrees. # kappa = 22.797266 # phi_i = [-180 + (floor(i / nbins) + 0.5) * delta] degrees # psi_i = [-180 + ( (i % nbins) + 0.5) * delta] degrees # where i = 0...99, nbins = 10, and delta = 36.000000 degrees # Data has been subsampled to generate approximately uncorrelated samples. # # state 000000 state 000001 state 000002 state 000003 state 000004 state 000005 state 000006 state 000007 state 000008 state 000009 state 000010 state 000011 state 000012 state 000013 state 000014 state 000015 state 000016 state 000017 state 000018 state 000019 state 000020 state 000021 state 000022 state 000023 state 000024 state 000025 state 000026 state 000027 state 000028 state 000029 state 000030 state 000031 state 000032 state 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