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import "alkanes.lt" # <-- Defines the atoms and force-field used for Alkanes
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# atom-id mol-id atom-type charge x y z
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$atom:C $mol:... @atom:c3 -0.180 0.000000 0.000000 0.000000
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$atom:H1 $mol:... @atom:h1 0.060 0.000000 0.6310438442242609 0.8924307629540046
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$atom:H2 $mol:... @atom:h1 0.060 0.000000 0.6310438442242609 -0.8924307629540046
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$atom:H3 $mol:... @atom:h1 0.060 -0.8924307629540046 -0.6310438442242609 0.000000
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# Note: The "..." in "$mol:..." tells moltemplate that this molecule may
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# be a part of a larger molecule, and (if so) to use the larger
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# parent object's molecule id number as it's own.
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# The CH3 group is part of the Hexadecane molecule.
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# Now specify which pairs of atoms are bonded:
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# bond-id bond-type atom-id1 atom-id2
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$bond:b1 @bond:CH $atom:C $atom:H1
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$bond:b2 @bond:CH $atom:C $atom:H2
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$bond:b3 @bond:CH $atom:C $atom:H3
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# Atom charges for this example were taken from the OPLSAA force field file:
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# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
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######### (scratchwork calculations for the atomic coordinates) #########
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# Lcc = 1.5350 # length of the C-C bond (Sp3)
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# Lch = 1.0930 # length of the C-H bond
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# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
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# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594
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# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754
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# # 0.5*DeltaYc = 0.4431163316030377
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# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046
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# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609