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 especially designed for Gasteiger-Marsili charge template and
; can't be renamed or removed. It's based on MENG atom type definitions.
; 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)
  C+   C-300 (N-300 N-300 C-900)
  C2   C-300
  C1   C-200
  N3+  N-400
  NP+  N-391
  N3   N-300
  N2   N-200
  N1   N-100
  O-   O-200  (C-300 Zn900)
  O3   O-200
  O-   O-100  (C-300 (O-100 O-100))
  OP=  O-100  (P-400 (O-100 O-100 O-100))
  O2   O-100
  S-   S-200  (C-400 Zn900)
  S3   S-200
  S-   S-100  (C-400)
  P=   P-400  (O-100 O-100 O-100)
  P    P-900
  F    F-900
  Cl   Cl900
  Br   Br900
  I    I-900
  
  Na   Na900
  K    K-900
  Ca   Ca900
  Mg   Mg900
  Mn   Mn900
  Co   Co900
  Fe   Fe900
  Zn   Zn900
  Du   X-900