import "oplsaa.lt" # Note: # Atom type @atom:90 corresponds to "Aromatic C" # Atom type @atom:91 corresponds to "Aromatic H-C" # Atom type @atom:81 corresponds to "Alkane -CH2-" # Atom type @atom:85 corresponds to "Alkane H-C" Fluorene inherits OPLSAA { # We just need a list of atom types and bonds. # # You don't have to specify the charge in this example because we are # using the OPLSAA force-field assigns this by atom-type. write("Data Atoms") { $atom:C1 $mol @atom:81 0.00 4.537399 1.823223 -0.032101 # "Alkane -CH2-" $atom:C2 $mol @atom:92 0.00 5.669128 0.805355 -0.019855 # "Aromatic C" $atom:C3 $mol @atom:92 0.00 3.394757 0.817805 -0.009571 # "Aromatic C" $atom:C4 $mol @atom:92 0.00 5.220636 -0.517743 0.004992 # "Aromatic C" $atom:C5 $mol @atom:92 0.00 3.828967 -0.510114 0.011261 # "Aromatic C" $atom:C6 $mol @atom:90 0.00 2.021541 1.120148 -0.008359 # "Aromatic C" $atom:C7 $mol @atom:90 0.00 7.045513 1.092677 -0.031171 # "Aromatic C" $atom:C8 $mol @atom:90 0.00 2.924223 -1.585494 0.033945 # "Aromatic C" $atom:C9 $mol @atom:90 0.00 6.113751 -1.602960 0.019574 # "Aromatic C" $atom:C10 $mol @atom:90 0.00 7.960250 0.015588 -0.016814 # "Aromatic C" $atom:C11 $mol @atom:90 0.00 1.095269 0.053102 0.014214 # "Aromatic C" $atom:C12 $mol @atom:90 0.00 7.498037 -1.322480 0.008356 # "Aromatic C" $atom:C13 $mol @atom:90 0.00 1.543045 -1.289934 0.035252 # "Aromatic C" $atom:H11 $mol @atom:85 0.00 4.544878 2.453947 0.856626 # "Alkane H-C" $atom:H12 $mol @atom:85 0.00 4.536552 2.423064 -0.942000 # "Alkane H-C" $atom:H61 $mol @atom:91 0.00 1.686471 2.146057 -0.024301 # "Aromatic H-C" $atom:H71 $mol @atom:91 0.00 7.391621 2.114858 -0.050413 # "Aromatic H-C" $atom:H81 $mol @atom:91 0.00 3.276613 -2.605303 0.049864 # "Aromatic H-C" $atom:H91 $mol @atom:91 0.00 5.750431 -2.618872 0.038758 # "Aromatic H-C" $atom:H101 $mol @atom:91 0.00 0.037027 0.265460 0.015395 # "Aromatic H-C" $atom:H111 $mol @atom:91 0.00 9.020719 0.216439 -0.025174 # "Aromatic H-C" $atom:H121 $mol @atom:91 0.00 0.825081 -2.095638 0.052478 # "Aromatic H-C" $atom:H131 $mol @atom:91 0.00 8.207290 -2.135986 0.019043 # "Aromatic H-C" } write("Data Bonds") { $bond:b1 @bond:81-90 $atom:C1 $atom:C2 $bond:b2 @bond:81-90 $atom:C1 $atom:C3 $bond:b3 @bond:90-90 $atom:C2 $atom:C4 $bond:b4 @bond:90-90 $atom:C2 $atom:C7 $bond:b5 @bond:90-90 $atom:C3 $atom:C5 $bond:b6 @bond:90-90 $atom:C3 $atom:C6 $bond:b7 @bond:90-90 $atom:C4 $atom:C5 $bond:b8 @bond:90-90 $atom:C4 $atom:C9 $bond:b9 @bond:90-90 $atom:C5 $atom:C8 $bond:b10 @bond:81-90 $atom:C6 $atom:C11 $bond:b11 @bond:90-90 $atom:C7 $atom:C10 $bond:b12 @bond:90-90 $atom:C8 $atom:C13 $bond:b13 @bond:90-90 $atom:C9 $atom:C12 $bond:b14 @bond:90-90 $atom:C10 $atom:C12 $bond:b15 @bond:90-90 $atom:C11 $atom:C13 $bond:b16 @bond:81-85 $atom:C1 $atom:H11 $bond:b17 @bond:81-85 $atom:C1 $atom:H12 $bond:b18 @bond:90-91 $atom:C6 $atom:H61 $bond:b19 @bond:90-91 $atom:C7 $atom:H71 $bond:b20 @bond:90-91 $atom:C8 $atom:H81 $bond:b21 @bond:90-91 $atom:C9 $atom:H91 $bond:b22 @bond:90-91 $atom:C10 $atom:H111 $bond:b23 @bond:90-91 $atom:C11 $atom:H101 $bond:b24 @bond:90-91 $atom:C12 $atom:H131 $bond:b25 @bond:90-91 $atom:C13 $atom:H121 } } # Fluorene