APPENDIX C – TRIPOS atom types

The file TRIPOS.tem file is stored in Data directory and it contains the new atom types with more than four character length.

 

#TemplateFF TRIPOS 3.1

; ******************************
; ****  VEGA Template V3.0  ****
; ****  Force Field TRIPOS  ****
; ******************************

; NOTE:
; Maybe any atom type is omitted.

; Description:
; ~~~~~~~~~~~~
; General atom type - Bond order - Ring indicator - Aromatic indicator

; General atom types:                   Bond order:
; ~~~~~~~~~~~~~~~~~~~                   ~~~~~~~~~~~
; X = Any atom                          0   = Atom not bonded
; # = Heavy atom                        1-6 = Bond order
; ? = Any atom excluding C and H        9   = Any bond order
; @ = Halogen
; - = None

; Ring Indicator:                       Aromatic Indicator:
; ~~~~~~~~~~~~~~~                       ~~~~~~~~~~~~~~~~~~~
; 0     = Don't check ring              0 = Don't check
; 3...6 = From 3 to 6 member ring       1 = Aromatic
; 9     = Generic ring


; Type   Atm    Bonded Atoms
; ========================================================================

  H.t3p  H-100 (O-200 (H-100 H-100))
; H.spc  H-100 (O-200 (H-100 H-100))
  H      H-100

  C.3    C-400
  C.ar   C-391
  C.cat  C-300 (N-300 N-300 N-300)
  C.2    C-300
  C.1    C-200

  N.4    N-400
  N.ar   N-391
  N.am   N-300 (C-300 (O-100))
  N.pl3  N-300 (C-300)
  N.3    N-300
  N.ar   N-291
  N.2    N-200
  N.1    N-100

  O.t3p  O-200 (H-100 H-100)
; O.spc  O-200 (H-100 H-100)
  O.3    O-200
  O.ar   O-291
  O.co2  O-100 (C-300 (O-100 O-100))
  O.co2  O-100 (P-400 (O-100 O-100 O-100))
  O.2    O-100

  S.3    S-400 (Lp100 Lp100)
  S.O2   S-400 (O-100 O-100)
  S.O    S-300 (O-100)
  S.3    S-200
; S.ar   S-291
  S.2    S-100

  P.3    P-400

  I      I-100
  I      I-000
  F      F-100
  F      F-000
  Cl     Cl100
  Cl     Cl000
  Br     Br100
  Br     Br000

  Si     Si400

  K      K-900
  Ca     Ca900
  Li     Li900
  Al     Al900

  Du     Du900
  LP     Lp900

  Hev    #-900
  Any    X-900