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.ar N-391
  N.am N-300 (C-300 (O-100))
  N.3  N-300
  N.ar N-291
  N.2  N-200
  N.1  N-100
  O.3  O-200
  O.ar O-291
  O.2  O-100
  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
  Hev  #-900