;
;	File 'topol.top' was generated
;	By user: onbekend (0)
;	On host: onbekend
;	At date: Tue Aug 19 20:03:20 2008
;
;	This is your topology file
;	"I Don't Want to Calm Down" (Throwing Muses)
;
; Include forcefield parameters
#include "ffG53a5.itp"

[ moleculetype ]
; Name            nrexcl
  TFE                1

[ atoms ]
;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
     1          H      1    TFE     HT      1       0.41      1.008   ; qtot 0.41
     2       OTFE      1    TFE     OT      1     -0.625    15.9994   ; qtot -0.215
     3      CHTFE      1    TFE   CH2T      1      0.273     14.027   ; qtot 0.058
     4       CTFE      1    TFE     CT      1      0.452     12.011   ; qtot 0.51
     5       FTFE      1    TFE    F1T      1      -0.17    18.9984   ; qtot 0.34
     6       FTFE      1    TFE    F2T      1      -0.17    18.9984   ; qtot 0.17
     7       FTFE      1    TFE    F3T      1      -0.17    18.9984   ; qtot 0

[ bonds ]
;  ai    aj funct            c0            c1            c2            c3
    1     2     2    gb_1
    2     3     2    gb_18
    3     4     2    gb_27
    4     5     2    gb_13
    4     6     2    gb_13
    4     7     2    gb_13

[ pairs ]
;  ai    aj funct            c0            c1            c2            c3
    1     4     1 
    2     5     1 
    2     6     1 
    2     7     1 

[ angles ]
;  ai    aj    ak funct            c0            c1            c2            c3
    1     2     3     2    ga_50
    2     3     4     2    ga_51
    3     4     5     2    ga_52
    3     4     6     2    ga_52
    3     4     7     2    ga_52
    5     4     6     2    ga_49
    5     4     7     2    ga_49
    6     4     7     2    ga_49

[ dihedrals ]
;  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
    1     2     3     4     1       gd_24
    2     3     4     5     1 

; Include Position restraint file
#ifdef POSRES
#include "posre.itp"
#endif

; Include water topology
#include "spc.itp"

#ifdef POSRES_WATER
; Position restraint for each water oxygen
[ position_restraints ]
;  i funct       fcx        fcy        fcz
   1    1       1000       1000       1000
#endif

; Include generic topology for ions
#include "ions.itp"

[ system ]
; Name
TFE IN WATER in water
[ molecules ]
; Compound        #mols
TFE                18
SOL              5777