gromacs-data 4.5.5-2 / usr / share / gromacs / top / oplsaa.ff / 1propanol.itp

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;
; Propanol, Jorgensen et al. JACS 118 pp. 11225 (1996)
;
[ moleculetype ]
; name  nrexcl
POL	3

[ atoms ]
;   nr    type   resnr  residu    atom    cgnr        charge          mass
     1       opls_157       1     POL       C       1	-0.18	 
     2       opls_156       1     POL       H       1	0.06	
     3       opls_156       1     POL       H       1	0.06	
     4       opls_156       1     POL       H       1	0.06	
     5       opls_157	    1	  POL	    C	    2   -0.12
     6       opls_156       1     POL       H       2   0.06
     7       opls_156       1     POL       H       2   0.06
     8       opls_157       1     POL       C       3	0.145	 
     9       opls_156       1     POL       H       3	0.06
     10      opls_156       1     POL       H       3	0.06	
     11      opls_154       1     POL      OA       3	-0.683 
     12      opls_155       1     POL      HO       3	0.418
   
[ bonds ]
;  ai    aj funct           c0           c1
 1	2	1
 1	3	1
 1	4	1
 1	5	1
 5	6	1	
 5	7	1	
 5	8	1
 8	9	1	
 8	10	1
 8	11	1
11	12	1

[ pairs ]
; i 	j	funct
2	6
2	7
2	8
3	6
3	7
3	8
4	6
4	7
4	8
1	9
1	10
1	11
5	12
6	9
6	10
6	11
7	9
7	10
7	11
9	12
10	12

[ angles ]
;  ai    aj    ak funct           c0        c1
; H3
 2	1	5	1
 3	1	5 	1 
 4	1	5	1
;
 4      1       3 	1
 4	1	2	1
;
 3	1	2	1
;
 1	5	7	1
 1	5	6	1
 1	5	8	1
;
 5	8	9	1
 5	8	10	1
 5	8	11	1
; 
 6	5	7	1
 6	5	8	1
;
 7	5	8	1
10	8	11	1
10 	8 	9	1
 9	8	11	1
;
8	11	12	1

;
[ dihedrals ]
 2      1       5      6	3
 3      1       5      6	3
 4      1       5      6	3
 2      1       5      7	3
 3      1       5      7	3
 4      1       5      7	3
 2      1       5      8	3
 3      1       5      8	3
 4      1       5      8	3
 1	5	8      9	3
 1	5	8     10	3
 1	5	8     11	3
 6      5       8      9        3
 6      5       8     10        3
 6      5       8     11        3
 7      5       8      9        3
 7      5       8     10        3
 7      5       8     11        3
 5	8      11     12	3
 9	8      11     12	3
10	8      11     12	3

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