APPENDIX C – UNIV atom types

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

 

#TemplateFF UNIV 1.0

;                     ******************************
;                     ****  VEGA Template V3.0  ****
;                     ****   UNIV atom types    ****
;                     ******************************


; NOTE:
; This template is expecially designed for Gasteiger-Marsili charge template and
; can't be renamed or removed. It's based on MENG atom type definutions.

; 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

  C3   C-400
  C+   C-300 (N-300 N-300 N-300)
  C2   C-300
  C1   C-200

  N3+  N-400
  N3   N-300
  N2   N-200
  N1   N-100

  O3   O-200
  O-   O-100  (C-300 (O-100 O-100))
  O-   O-100  (P-400)
  O2   O-100

  S3   S-200

  F    F-900
  Cl   Cl900
  Br   Br900
  I    I-900

  Du   X-900