import "gaff.lt"

# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is 
# distributed with moltemplate. See the "Installation" section in the manual.)
# It contains definitions of the atoms "c3", "h1", as well as the bonded
# and non-bonded interactions between them (and many other atoms).

# Moltemplate is a simple text manipulation tool and can not assign atomic
# charge.  So the charges for the atoms in this example are all set to zero.
# In a realistic simulation, one must assign (partial) charges to each atom.


Isobutane inherits GAFF {


  write('Data Atoms') {
    $atom:C0 $mol:. @atom:c3   0.0  -0.001  -0.001  -0.439
    $atom:C1 $mol:. @atom:c3   0.0  -1.257  -0.726   0.078
    $atom:C2 $mol:. @atom:c3   0.0   1.258  -0.726   0.072
    $atom:C3 $mol:. @atom:c3   0.0  -0.001   1.453   0.069
    $atom:H0 $mol:. @atom:h1    0.0  -0.003  -0.004  -1.439
    $atom:H11 $mol:. @atom:h1   0.0  -2.075  -0.255  -0.254
    $atom:H12 $mol:. @atom:h1   0.0  -1.256  -0.724   1.078
    $atom:H13 $mol:. @atom:h1   0.0  -1.259  -1.669  -0.253
    $atom:H21 $mol:. @atom:h1   0.0   2.074  -0.255  -0.264
    $atom:H22 $mol:. @atom:h1   0.0   1.258  -1.669  -0.259
    $atom:H23 $mol:. @atom:h1   0.0   1.261  -0.724   1.072
    $atom:H31 $mol:. @atom:h1   0.0  -0.817   1.923  -0.263
    $atom:H32 $mol:. @atom:h1   0.0   0.816   1.923  -0.268
    $atom:H33 $mol:. @atom:h1   0.0   0.003   1.456   1.070
  }

  #  The "." in "$mol:." refers to the current object's molecule ID,

  write('Data Bond List') {
    $bond:C01 $atom:C0 $atom:C1
    $bond:C02 $atom:C0 $atom:C2
    $bond:C03 $atom:C0 $atom:C3
    $bond:C0H $atom:C0 $atom:H0
    $bond:C1H1 $atom:C1 $atom:H11
    $bond:C1H2 $atom:C1 $atom:H12
    $bond:C1H3 $atom:C1 $atom:H13
    $bond:C2H1 $atom:C2 $atom:H21
    $bond:C2H2 $atom:C2 $atom:H22
    $bond:C2H3 $atom:C2 $atom:H23
    $bond:C3H1 $atom:C3 $atom:H31
    $bond:C3H2 $atom:C3 $atom:H32
    $bond:C3H3 $atom:C3 $atom:H33
  }

} # Isobutane
