gromacs-data 2018.1-1 / usr / share / gromacs / top / oplsaa.ff / ethanol.itp

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

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

 [ pairs ]
 ; i	j	func
 2	6
 2	7
 2	8
 3	6
 3	7
 3	8
 4	6
 4	7
 4	8
 1	9
 6	9
 7	9

[ 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
; 
 6	5	7	1
 6	5	8	1
;
 7	5	8	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
 6	5	8      9	3
 7	5	8      9	3

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