APPENDIX C – TRIPOS atom types

All data included in TRIPOS.tem file is stored in Data directory.

 

#TemplateFF TRIPOS 3.0

;                     ******************************
;                     ****  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
; - = None				9   = Any bond order

; 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    H-100

  C.3  C-400
  C.ar C-391
  C.2  C-300
  C.1  C-200

  N.4  N-400
  N.3  N-300
  N.ar N-391
  N.2  N-200
  N.1  N-100

  O.3  O-200
  O.ar O-291
  O.2  O-100

  S.3  S-200
  S.ar S-291
  S.2  S-100

  I    I-100
  F    F-100
  Cl   Cl100
  Br   Br100