47 lines
3.7 KiB
TOML
47 lines
3.7 KiB
TOML
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[metadata]
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data_file = "./Data/POPC_sub_logstep_3.dat"
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title = "POPC-test"
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save_folder = "POPC-test"
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q_min = 0.05 # (nm^-1)
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q_max = 7.0 # (nm^-1)
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model = "SDP_POPC_RecBuf"
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temperature = 500 # (none=0)
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binning = 10
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error = 1 # (0..1)
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plot = 0 # (0-1)
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parameters = [
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{ symbol = "Norm", initial_value = 1e5, fixed = true, prior = nan, min = 1e-2, max = 1e+5 }, # Normalization
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{ symbol = "nv", initial_value = 8, fixed = false, prior = nan, min = 3, max = 13 }, # Vesicle concencentration x10^6 (nm^-3)
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# Vesicle's parameters
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{ symbol = "Rm", initial_value = 23, fixed = false, prior = nan, min = 20, max = 28 }, # Radius of the vesicle (nm)
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{ symbol = "Z", initial_value = 6, fixed = false, prior = nan, min = 5.1, max = 17 }, # Radius polydispersity
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# Head-group Positions & Widths
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{ symbol = "n_TR", initial_value = 0.0, fixed = true, prior = nan, min = 0.00, max = 0.14 }, # Tris fraction
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{ symbol = "d_TR", initial_value = 1.0, fixed = true, prior = nan, min = 0.4, max = 1.6 }, # Tris width (nm)
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{ symbol = "s_TR", initial_value = 0.29, fixed = true, prior = nan, min = 0.20, max = 0.35 }, # Tris position (nm)
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{ symbol = "d_Chol", initial_value = 0.22, fixed = false, prior = 0.05, min = 0.164, max = 0.273 }, # CholCH3 position (nm)
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{ symbol = "s_Chol", initial_value = 0.3, fixed = false, prior = 0.05, min = 0.225, max = 0.375 }, # CholCH3 width (nm)
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{ symbol = "d_PCN", initial_value = 0.41, fixed = false, prior = 0.05, min = 0.308, max = 0.512 }, # PCN position (nm)
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{ symbol = "s_PCN", initial_value = 0.25, fixed = false, prior = nan, min = 0.23, max = 0.37 }, # PCN width (nm)
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{ symbol = "d_CG", initial_value = 0.22, fixed = false, prior = nan, min = 0.18, max = 0.26 }, # CG position (nm)
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{ symbol = "s_CG", initial_value = 0.25, fixed = false, prior = nan, min = 0.23, max = 0.37 }, # CG width (nm)
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# Acyl chain Positions & Widths
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{ symbol = "A_L", initial_value = 0.654, fixed = false, prior = 0.02, min = 0.589, max = 0.719 }, # Area per lipid (nm²)
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{ symbol = "s_D_C", initial_value = 0.08, fixed = false, prior = nan, min = 0.05, max = 0.15 }, # HC excess std (nm)
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{ symbol = "s_CH2", initial_value = 0.244, fixed = false, prior = 0.05, min = 0.183, max = 0.305 }, # HC smearing (nm)
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{ symbol = "d_CH", initial_value = 0.90, fixed = true, prior = nan, min = 0.5, max = 0.95 }, # CH position (nm)
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{ symbol = "s_CH", initial_value = 0.305, fixed = true, prior = nan, min = 0.15, max = 0.4 }, # CH width (nm)
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{ symbol = "s_CH3", initial_value = 0.30, fixed = false, prior = nan, min = 0.23, max = 0.37 }, # CH3 width (nm)
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# Area & Volumes
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{ symbol = "r_PCN", initial_value = 0.27, fixed = false, prior = 0.05, min = 0.203, max = 0.338 }, # V_PCN/V_HL
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{ symbol = "r_CG", initial_value = 0.48, fixed = false, prior = 0.05, min = 0.360, max = 0.600 }, # V_GG/V_HL
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{ symbol = "r12", initial_value = 0.81, fixed = true, prior = nan, min = 0.770, max = 0.851 }, # V_CH/V_CH2
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{ symbol = "r32", initial_value = 1.93, fixed = false, prior = 0.05, min = 1.448, max = 2.415 }, # V_CH3/V_CH2
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{ symbol = "T", initial_value = 37, fixed = true, prior = nan, min = 32, max = 42 }, # Temperature (°C)
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{ symbol = "V_BW", initial_value = 0.030, fixed = false, prior = nan, min = 0.0288, max = 0.0303 }, # Bound-water volume (nm³)
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#
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{ symbol = "Con", initial_value = 2.2e-4, fixed = false, prior = nan, min = 0.7e-4, max = 3.7e-4 } # Constant (nm⁻¹)
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]
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