#include "ffoplsaa.itp"

[ moleculetype ]
; Name 		nrexcl
TFE		3

[ atoms ]
;  nr	type		resnr	residue	atom	cgnr	charge
   1	opls_161	1	TFE	C1	1	 0.797
   2	opls_164	1	TFE	F2	1	-0.285
   3	opls_164	1	TFE	F3	1	-0.280
   4	opls_164	1	TFE	F4	1	-0.278
   5	opls_160	1	TFE	C5	2	-0.033
   6	opls_162	1	TFE	O6	3	-0.479
   7	opls_163	1	TFE	H7	3	 0.292
   8	opls_165	1	TFE	H8	2	 0.133
   9	opls_165	1	TFE	H9	2	 0.132

[ bonds ]
;	ai	aj	funct		c0		c1
	1	2	1 	   0.13570	  351456.0	
	1	3	1	   0.13570	  351456.0	
	1	4	1	   0.13570	  351456.0	
	1	5	1 	   0.15100	  292880.0
	5	6	1	   0.13640	  376560.0
	6	7	1	   0.09450	  462750.4
	5	8	1          0.10900	  284512.0
	5	9	1	   0.10900	  284512.0

[ pairs ]
;	ai	aj	funct	c0	c1	c2	c3	
	2	6	1	0.00	0.00	0.00	0.00
	3	6	1	0.00	0.00	0.00	0.00
	4	6	1	0.00	0.00	0.00	0.00
	1	7	1	0.00	0.00	0.00	0.00
	2	8	1	0.00	0.00	0.00	0.00
	3	8	1	0.00	0.00	0.00	0.00
	4	8	1	0.00	0.00	0.00	0.00	
	2	9	1	0.00	0.00	0.00	0.00
	3	9	1	0.00	0.00	0.00	0.00
	4	9	1	0.00	0.00	0.00	0.00

[ angles ]
;	ai	aj	ak	funct	c0	c1
	2	1	5	1	109.5	418.4		
	3	1	5	1	109.5	418.4
	4	1	5	1	109.5	418.4
	1	5	8	1	110.7	313.8
	1	5	6	1	109.5	418.4
	1	5	9	1	110.7	313.8
	5	6	7	1	108.5	460.24	
	8	5	9	1	107.8	276.144

[ dihedrals ]
;	ai	aj	ak	al	funct	c0	 c1	  c2	   c3		
	2	1	5	6	3	1.12968  3.38904  0.00000 -4.51872	 
	3	1	5	6	3	1.12968  3.38904  0.00000 -4.51872
	4	1	5	6	3 	1.12968  3.38904  0.00000 -4.51872
	1	5	6	7	3	0.26778	-9.36798  9.10020  0.00000	
	2	1	5	8	3	0.65689  1.97066  0.00000 -2.62755 
	3	1	5	8	3       0.65689  1.97066  0.00000 -2.62755
	4	1	5	8	3       0.65689  0.97066  0.00000 -2.62755
	2	1	5	9	3       0.65689  0.97066  0.00000 -2.62755
	3	1	5	9	3       0.65689  0.97066  0.00000 -2.62755
	4	1	5	9	3       0.65689  0.97066  0.00000 -2.62755
	
[ dihedrals ]
;	ai	aj	ak	al	funct	c0	c1	c2	c3
	



[ system ]
30% TFE in water

[ molecules ]
; Compound	#mols
TFE		14
SOL		128