;
; Ethanol, Jorgensen et al. JACS 118 pp. 11225 (1996)
;
[ moleculetype ]
; name  nrexcl   ;
ETH	12

; HB MAY20 - eth.top reads in this file as well as ffoplsaa.itp which in turn
; reads in ffoplsaanb.itp, which contains the parameter descriptions.
; In the atoms column below you change opls_157 to eg opls_157_P and then copy
; the opls_157 row in ffoplsaanb.itp, rename it to opl_157_P and insert the
; parameters taken from the NOSKOV paper. You should then also add the shell
; particles.

[ atoms ]    ;
;   nr	type	        resnr   residu  atom    cgnr    charge          mass
 1	opls_C2_P	1	ETH	C2	1	-2.200499318; 1.660549318	 
 2	opls_H_P	1	ETH	H2	1	0.087165
 3	opls_H_P	1	ETH	H2	1	0.087165
 4	opls_H_P	1	ETH	H2	1	0.087165
 5	opls_D_P	1	ETH	ShC2	1	1.930524318
 6	opls_C1_P	1	ETH	C1	2	-1.89461161 ;1.93510361
 7	opls_H_P	1	ETH	H1	2	0.073583
 8	opls_H_P	1	ETH	H1	2	0.073583
 9	opls_D_P	1	ETH	ShC1	2	1.91485761
10	opls_O_P	1	ETH	O	2	-2.23627157 ;1.19556957
11	opls_HO_P	1	ETH	HO	2	0.361419
12	opls_D_P	1	ETH	ShO	2	1.71592057

; HB - 050520
[polarization]
;ai     aj     type    alpha(nm^3) 
 1	5	1	0.001237576
 6	9	1	0.001217571
 10	12	1	0.000977723

[ thole_polarization ]
1 	5	6	9	2	2.6	0.001237576	0.001217571
1	5	10	12	2	2.6	0.001237576	0.000977723
6	9	10	12	2	2.6	0.001217571	0.000977723
 
[ bonds ]
;  ai    aj funct           c0           c1
 1	6	1
 3	1	1
 4	1	1
 2	1	1
 8	6	1
 7	6	1
 10	6	1
 11	10	1

#define PAIRS
#ifdef PAIRS
[ pairs ]
 ; i	j	func
 2	7
 2	8
 2	10
 2      12
 3	7
 3	8
 3	10
 3      12
 4	7
 4	8
 4	10
 4      12
 1	11
 5      11
 7	11
 8	11
#endif

[ angles ]
;  ai    aj    ak funct           c0        c1
; H3
 2	1	6	1
 3	1	6 	1 
 4	1	6	1
;
 4      1       3 	1
 4	1	2	1
;
 3	1	2	1
;
 1	6	8	1
 1	6	7	1
 1	6	10	1
;
 6	10	11	1
; 
 7	6	8	1
 7	6	10	1
;
 8	6	10	1

[ dihedrals ]
 2      1       6	10	3
 3      1       6	10	3
 4      1       6	10	3
 1	6	10	11	3
 7	6	10	11	3
 8	6	10	11	3

;[ dummies2 ]
; 5	1	2	1	0
; 10	7	8	1	0
; 14	12	13	1	0

[ exclusions ]
1	5	6	9	10	12
5	6	9	10	12
6	9	10	12
9	10	12
10	12

;5	6	1	2	3	4	8	9
;5	1	2	3	4	7	8
;10	11	7	8	9	13
;9	6	7	8	11
;14	15	12	13
;12	10	11

#ifdef PAIRS
 2	7
 2	8
 2	10
 2      12
 3	7
 3	8
 3	10
 3      12
 4	7
 4	8
 4	10
 4      12
 1	11
 5      11
 7	11
 8	11
#endif