[gmx-users] Label of the atoms in ffoplsaabon.itp

Eudes Fileti fileti at iq.usp.br
Thu Aug 3 13:51:54 CEST 2006


Dear Gmx users:
I am a new user and I have some questions
Somebody could say me what it means the index at atoms in the
ffoplsaabon.itp file (a fragment of file
is gave bellow).
Some are obvious (OH, is oxygen bonden to hydrogen and HO is a hydrogen
bonded to oxygen)
but definitively I dont know what type of bond makes the carbon atoms like
C_2, C_3 or C *.
I cant find this issue at manual so forgive me for the basic question.

Thank you
eef

; Some esoteric OPLS atomtypes are not freely available (or depreciated).
; Interaction types involving these have been commented out.

[ bondtypes ]
; i    j  func       b0          kb
  OW    HW      1    0.09572   502080.0   ; For TIP4F Water - wlj 1/98
  OW    LP      1    0.01750   753120.0   ;          -idem-
  C*    HC      1    0.10800   284512.0   ;
  C     C3      1    0.15220   265265.6   ; END
  C_2   C3      1    0.15220   265265.6   ; END
  C_3   C3      1    0.15220   265265.6   ; END
  C     CA      1    0.14900   334720.0   ; wlj 8/97
  C_2   CA      1    0.14900   334720.0   ; wlj 8/97
  C_3   CA      1    0.14900   334720.0   ; wlj 8/97
  C     CB      1    0.14190   374049.6   ; GUA
  C_2   CB      1    0.14190   374049.6   ; GUA
  C_3   CB      1    0.14190   374049.6   ; GUA
  C     CM      1    0.14440   343088.0   ; THY
  C_2   CM      1    0.14440   343088.0   ; THY
  C_3   CM      1    0.14440   343088.0   ; THY
  C     CS      1    0.14900   334720.0   ;
  C_2   CS      1    0.14900   334720.0   ;
  C_3   CS      1    0.14900   334720.0   ;
  C     CT      1    0.15220   265265.6   ;
  C_2   CT      1    0.15220   265265.6   ;
  C_3   CT      1    0.15220   265265.6   ;
  C     CT_2    1    0.15220   265265.6   ; AA Calpha
  C_3   CT_2    1    0.15220   265265.6   ; AA C-term
  NO    ON      1    0.12250   460240.0   ; wlj nitro
  CS    CW      1    0.13670   456892.8   ; wj/nm
  CS    CS      1    0.14240   392459.2   ; -idem-
  CS    CB      1    0.14240   392459.2   ; -idem-
  CS    HA      1    0.10800   307105.6   ; -idem-
  CU    NB      1    0.13200   343088.0   ; -idem-
  CU    CA      1    0.14210   392459.2   ; -idem-
  CU    HA      1    0.10800   307105.6   ; -idem-
  NA    NB      1    0.13490   334720.0   ; -idem-
  OS    NB      1    0.13990   386601.6   ; -idem-
  OS    CR      1    0.13570   386601.6   ; -idem-
  C3    C3      1    0.15260   217568.0   ; Ethane
  C!    C!      1    0.14600   322168.0   ; wlj
  C!    CS      1    0.14600   322168.0   ; wlj


______________________________________
                                      Eudes Eterno Fileti
          Centro de Ciência Naturais e Humanas
                        Universidade Federal do ABC
                                  Rua Santa Adélia, 166
                                            CEP 09210-170
                                               skype: eefileti
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