APPENDIX C - UNIV atom types

The UNIV.tem file is stored in Data directory.


#TemplateFF UNIV 1.0

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

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

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

; Generic 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
; ========================================================================
  HOS3 H-100 (O-200 (S-400))
  H    H-100

  CSO2 C-400 (S-400 (O-100 O-100 N-900 C-900))
  CSO2 C-400 (S-400 (O-100 O-100 C-900 C-900))
  C3   C-400
  CSO2 C-300 (S-400 (O-100 O-100 N-300 C-900))
  CSO2 C-300 (S-400 (O-100 O-100 C-900 C-900))
  CS2  C-300 (S-100 C-900 C-900)
  CG   C-300 (N-300 N-300 N-300)
  C2   C-300
  C1   C-200
  CN   C-100 (N-100)

  N3+  N-400
  N3   N-361 (C-361 (O-100) C-361)
  NP+  N-361
  NI+  N-351 (C-351 (N-351 N-351))
  NG   N-300 (C-300 (N-300 N-300 N-300))
  NSO2 N-300 (S-400 (O-100 O-100 N-300 C-900))
  N3   N-300
  N2   N-200
  NC   N-100 (C-100)
  N1   N-100

  O3   O-200  (P-400 P-400)
  O3   O-200  (P-400 C-900)
  OP   O-200  (P-400 (O-200 O-200 O-100 O-100))
  OS4E O-200  (S-400 (O-100 O-100 O-200 O-900))
  OS1  O-200  (S-400 H-100)
  O-   O-200  (C-300 Zn900)
  O3   O-200
  O3   O-100  (S-400 (O-100 O-100 O-200 (C-900) C-900))
  OS4  O-100  (S-400 (O-100 O-100 O-100 O-900))
  OS3  O-100  (S-400 (O-100 O-100 O-100 C-900))
  OS2  O-100  (S-400 (O-100 O-100 C-900 C-900))
  OS2  O-100  (S-400 (O-100 O-100 N-300 C-900))
  OS1  O-100  (S-400)
  OS1  O-100  (S-300)
  O-   O-100  (C-300 (O-100 O-100))
  OP   O-100  (P-400 (O-200 O-200 O-100 O-100))
  OP   O-100  (P-400 (O-200 N-300 O-100 O-100))
  OP=  O-100  (P-400 (O-100 O-100 O-100))
  O2   O-100

  SO4  S-400  (O-100 O-100 O-900 O-900)
  SO3H S-400  (O-200 (H-100) O-100 O-100)
  SO3- S-400  (O-100 O-100 O-100 C-900)
  SO2  S-400  (O-100 O-100 C-900 #-900)
  SO1  S-300  (O-100 C-900 C-900)
  S+   S-300
  S-   S-200  (C-400 Zn900)
  S3   S-200
  S-   S-100  (C-400)
  S-   S-100  (C-350 (N-250 S-250))
  S2   S-100  (C-300)
  S2   S-100  (C-200)
  PN   P-400  (O-200 O-200 O-100 O-100)
  P=   P-400  (O-100 O-100 O-100)
  P    P-900

  F0   F-000
  Cl0  Cl000
  Br0  Br000
  I0   I-000

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

  Na   Na900
  K    K-900
  Ca   Ca900
  Mg   Mg900
  Mn   Mn900
  Co   Co900
  Cr3+ Cr000
  Fe   Fe900
  Zn   Zn900

  Du   X-900