# The oplsaa2024.lt file contains force-field parameters, atom type definitions,
# partial charges, masses and bond-angle rules for the atoms in your system.

import /usr/local/moltemplate/moltemplate/force_fields/oplsaa2024.lt

# It defines these atom types:
# atom-type charge mass btype epsilon sigma description
# @atom:235  0.5  12.011  C~  0.105 3.75  "C: C=O in amide. Acyl R in amides"
# @atom:236 -0.5  15.999  O~  0.21  2.96  "O: C=O in amide. is neutral - use"
# @atom:237 -0.76 14.007  N~  0.17  3.25  "N: primary amide. alkane params"
# @atom:240  0.38 1.008   H~  0     0     "H on N: primary amide"
# @atom:279  0    1.008   HC  0.03  2.42  "AA H-alpha in aldehyde & formamide"
# (Note: Future versions of OPLSAA might use different @atom type numbers.)


_FAM inherits OPLSAA {

  # atomID    molID  atomType  charge   coordX       coordY        coordZ
  write('Data Atoms') {
    $atom:C00  $mol  @atom:235  0.00    0.100014490    0.490422099    0.0
    $atom:O01  $mol  @atom:236  0.00    1.091153187   -0.250749643    0.0
    $atom:N02  $mol  @atom:237  0.00   -1.121616690   -0.181085754    0.0
    $atom:H03  $mol  @atom:240  0.00   -2.013715893    0.272535813    0.0
    $atom:H04  $mol  @atom:240  0.00   -1.056768463   -1.190185868    0.0
    $atom:H05  $mol  @atom:279  0.00    0.144676387    1.570292021    0.0
  }

  # Note: You don't have to specify the charge in this example because we are
  #       using the OPLSAA force-field which assigns charge according to
  #       atom-type.  Just leave these numbers as 0.00 for now.
  # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number).
  #     If we put "$mol" there, moltemplate will generate this integer for you

  # A list of the bonds in the molecule:
  # BondID     AtomID1  AtomID2

  write('Data Bond List') {
    $bond:C1 $atom:C00 $atom:O01
    $bond:C2 $atom:C00 $atom:H05
    $bond:C3 $atom:C00 $atom:N02
    $bond:C4 $atom:N02 $atom:H03
    $bond:C5 $atom:N02 $atom:H04
  }

  # In the "Data Bond List" section we don't have to specify the bond type.
  # Bond types will be determined by the atom type (according to oplsaa2024.lt).

}