Commit fb24a3b6 authored by eric pellegrini's avatar eric pellegrini Committed by Remi Perenon
Browse files

Added MMTK database entries and harmonized when needed the mass values with the MDANSE ones

parent f5e41796
name = 'histidine_deltah_calpha'
symbol = 'C'
mass = 137.141527
color = 'black'
vdW_radius = 0.17
b_coherent = 25.618529*fm
b_incoherent = 184.952000*fm
b_coherent_deut = 29.498125*fm
b_incoherent_deut = 36.587000*fm
name = 'histidine_deltah_calpha'
symbol = 'C'
mass = 137.141527
color = 'black'
vdW_radius = 0.17
b_coherent = 25.618529*fm
b_incoherent = 184.952000*fm
b_coherent_deut = 29.498125*fm
b_incoherent_deut = 36.587000*fm
name = 'histidine_epsilonh_calpha'
symbol = 'C'
mass = 137.141527
color = 'black'
vdW_radius = 0.17
b_coherent = 25.618529*fm
b_incoherent = 184.952000*fm
b_coherent_deut = 29.498125*fm
b_incoherent_deut = 36.587000*fm
name = 'histidine_plus_calpha'
symbol = 'C'
mass = 138.149503
color = 'black'
vdW_radius = 0.17
b_coherent = 25.890232*fm
b_incoherent = 210.169000*fm
b_coherent_deut = 30.243704*fm
b_incoherent_deut = 40.609000*fm
name = 'isoleucine_calpha'
symbol = 'C'
mass = 113.159985
color = 'black'
vdW_radius = 0.17
b_coherent = 23.223035*fm
b_incoherent = 281.338000*fm
b_coherent_deut = 29.585951*fm
b_incoherent_deut = 48.193000*fm
name = 'leucine_calpha'
symbol = 'C'
mass = 113.159985
color = 'black'
vdW_radius = 0.17
b_coherent = 23.223035*fm
b_incoherent = 281.338000*fm
b_coherent_deut = 29.585951*fm
b_incoherent_deut = 48.193000*fm
name = 'lysine_calpha'
symbol = 'C'
mass = 129.182660
color = 'black'
vdW_radius = 0.17
b_coherent = 25.569308*fm
b_incoherent = 334.013000*fm
b_coherent_deut = 32.417635*fm
b_incoherent_deut = 58.478000*fm
name = 'methionine_calpha'
symbol = 'C'
mass = 131.197384
color = 'black'
vdW_radius = 0.17
b_coherent = 21.799740*fm
b_incoherent = 230.807000*fm
b_coherent_deut = 27.388929*fm
b_incoherent_deut = 40.052000*fm
name = 'NH2'
symbol = 'N'
mass = 16.022675
color = 'blue'
vdW_radius = 0.155000
import numpy
b_coherent = (9.300 + 2*(-3.741))*fm
b_incoherent = numpy.sqrt(2.241**2 + 2*25.217**2)*fm
b_coherent_deut = (9.300 + 2*6.674)*fm
b_incoherent_deut = numpy.sqrt(2.241**2 + 2*4.022**2)*fm
del numpy
name = 'NH3'
symbol = 'N'
mass = 17.030651
color = 'blue'
vdW_radius = 0.155000
import numpy
b_coherent = (9.300 + 3*(-3.741))*fm
b_incoherent = numpy.sqrt(2.241**2 + 3*25.217**2)*fm
b_coherent_deut = (9.300 + 3*6.674)*fm
b_incoherent_deut = numpy.sqrt(2.241**2 + 3*4.022**2)*fm
del numpy
...@@ -2,4 +2,4 @@ name = 'oxygen' ...@@ -2,4 +2,4 @@ name = 'oxygen'
symbol = 'O' symbol = 'O'
mass = 15.9994 mass = [(15.99491463, 99.762), (16.9991312, 0.038), (17.9991603, 0.200)]
name = 'phenylalanine_calpha'
symbol = 'C'
mass = 147.177144
color = 'black'
vdW_radius = 0.17
b_coherent = 25.375320*fm
b_incoherent = 231.759000*fm
b_coherent_deut = 30.312236*fm
b_incoherent_deut = 41.004000*fm
name = 'proline_calpha'
symbol = 'C'
mass = 97.117044
color = 'black'
vdW_radius = 0.17
b_coherent = 20.955503*fm
b_incoherent = 180.185000*fm
b_coherent_deut = 25.553150*fm
b_incoherent_deut = 31.820000*fm
...@@ -2,4 +2,5 @@ name = 'sulfur' ...@@ -2,4 +2,5 @@ name = 'sulfur'
symbol = 'S' symbol = 'S'
mass = 32.065 mass = [(31.97207070, 95.02), (32.97145843, 0.75),
(33.96786665, 4.21), (35.9670806, 0.02)]
name = 'serine_calpha'
symbol = 'C'
mass = 87.078323
color = 'black'
vdW_radius = 0.17
b_coherent = 18.879861*fm
b_incoherent = 129.181000*fm
b_coherent_deut = 22.565131*fm
b_incoherent_deut = 23.206000*fm
name = 'threonine_calpha'
symbol = 'C'
mass = 101.105312
color = 'black'
vdW_radius = 0.17
b_coherent = 20.703508*fm
b_incoherent = 179.900000*fm
b_coherent_deut = 25.346905*fm
b_incoherent_deut = 31.535000*fm
name = 'tryptophan_calpha'
symbol = 'C'
mass = 186.213917
color = 'black'
vdW_radius = 0.17
b_coherent = 28.857993*fm
b_incoherent = 259.787000*fm
b_coherent_deut = 33.738046*fm
b_incoherent_deut = 47.837000*fm
name = 'tyrosine_calpha'
symbol = 'C'
mass = 163.176449
color = 'black'
vdW_radius = 0.17
b_coherent = 26.030845*fm
b_incoherent = 231.759000*fm
b_coherent_deut = 30.863079*fm
b_incoherent_deut = 41.004000*fm
name = 'valine_calpha'
symbol = 'C'
mass = 99.132996
color = 'black'
vdW_radius = 0.17
b_coherent = 21.613035*fm
b_incoherent = 230.619000*fm
b_coherent_deut = 27.240559*fm
b_incoherent_deut = 39.864000*fm
...@@ -2,4 +2,5 @@ name = 'zinc' ...@@ -2,4 +2,5 @@ name = 'zinc'
symbol = 'Zn' symbol = 'Zn'
mass = 65.39 mass = [(63.9291448, 48.6), (65.9260347, 27.9),
(66.9271291, 4.1), (67.9248459, 18.8), (69.925325, 0.6)]
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment