[ defaults ]
;Lennard-Jones	Combination Rule	generate pairs
1			1			no

[ atomtypes ]
;name	mass	charge	ptype	C6		c12
; TIP4P-Atome Parameter aus Jorgensen, J. Chem. Phys., 79(2), 1983, p 926ff
OW	15.99940 0.0	A	0.25543E-02	0.25145E-05
HW	1.00800	 0.0	A	0.00000E+00	0.00000E+00
MW	0.0	 0.0	A	0.00000E+00	0.00000E+00
; OPLS
CH4	16.04300 0.0    A	1.32600E-02	3.57105E-05
CH4D	16.04300 0.0	A	0.00000E+00	0.00000E+00

[ nonbond_params ]
; TIP4P-Wasser
OW	OW	1	0.25543E-02	0.25145E-05
OW	HW	1	0.00000E+00	0.00000E+00
OW	MW	1	0.00000E+00	0.00000E+00
HW	OW	1	0.00000E+00	0.00000E+00
HW	HW	1	0.00000E+00	0.00000E+00
HW	MW	1	0.00000E+00	0.00000E+00
MW	OW	1	0.00000E+00	0.00000E+00
MW	HW	1	0.00000E+00	0.00000E+00
MW	MW	1	0.00000E+00	0.00000E+00
; OPLS Methan -> Parameter aus Jorgensen, Madura, Swenson, J. Am. Chem. Soc., 1984, 106, 6638-6646 -> sigma = 3.730 Angtroem, E = 0.294 kcal/mol
; 0.373 nm, 1.2309192 kJ/mol
CH4	CH4	1	1.32600E-02	3.57105E-05
CH4D	CH4D	1	0.00000E+00	0.00000E+00	; Parameter für das Dummy-Methan
;
;Mix
CH4	OW	1	5.81831E-03	9.47597E-06
CH4	HW	1	0.00000E+00	0.00000E+00
CH4     MW	1	0.00000E+00	0.00000E+00
OW      CH4	1	5.81831E-03	9.47597E-06
HW	CH4	1	0.00000E+00	0.00000E+00
MW	CH4	1	0.00000E+00	0.00000E+00
CH4D	OW	1	0.00000E+00	0.00000E+00
CH4D	HW	1	0.00000E+00	0.00000E+00
CH4D    MW  	1	0.00000E+00	0.00000E+00
OW  	CH4D	1	0.00000E+00	0.00000E+00
HW  	CH4D	1	0.00000E+00	0.00000E+00
MW 	CH4D	1	0.00000E+00	0.00000E+00

[ moleculetype ]; TIP4P
; molname	nrexcl
SOL		1

[ atoms ]
; id	at type	res nr 	residu name	at name		cg nr	charge		mass		typeB	chargeB	massB
1	OW	1	SOL		 O		1	0		15.99940
2	HW	1	SOL		 H1		1	0.52		1.00800
3	HW	1	SOL		 H2		1	0.52		1.00800
4	MW	1	SOL		 M		1      -1.04		0.0

[ settles ]
; i	funct	doh	dhh
1	1	0.09572	0.15139

; The position of the dummy is computed as follows:
;
;		O
;  	      
;	    	D
;	  
;	H		H
;
; const = distance (OD) / [ cos (angle(DOH)) 	* distance (OH) ]
;	  0.015 nm	/ [ cos (52.26 deg)	* 0.09572 nm	]

; Dummy pos x4 = x1 + a*(x2-x1) + b*(x3-x1)

[ dummies3 ]
; Dummy from			funct	a		b
4	1	2	3	1	0.128012065	0.128012065

[ exclusions ]
1	2	3	4
2	1	3	4
3	1	2	4
4	1	2	3


[ moleculetype ]; OPLS - Methan
; molname	nrexcl
Methan		1

[ atoms ]
;   nr   type  resnr residue  atom   cgnr     charge       mass 	typeB	  chargeB	massB
     1	   CH4   1	METH     C     1       0.0	 16.04300 	CH4D	    0.0	 	16.04300

[ system ]
Methan (OPLS) in Wasser (TIP4P), T 300 °K, 1 bar, 200 ps, NVT-Free Energy Sampling

[ molecules ]
SOL	216
Methan	  1