gromacs-data 4.5.5-2 / usr / share / gromacs / top / gmx.ff / h2p4o13.itp

This file is indexed.

/usr/share/gromacs/top/gmx.ff/h2p4o13.itp is in gromacs-data 4.5.5-2.

This file is owned by root:root, with mode 0o644.

The actual contents of the file can be viewed below. 

  1
  2
  3
  4
  5
  6
  7
  8
  9
 10
 11
 12
 13
 14
 15
 16
 17
 18
 19
 20
 21
 22
 23
 24
 25
 26
 27
 28
 29
 30
 31
 32
 33
 34
 35
 36
 37
 38
 39
 40
 41
 42
 43
 44
 45
 46
 47
 48
 49
 50
 51
 52
 53
 54
 55
 56
 57
 58
 59
 60
 61
 62
 63
 64
 65
 66
 67
 68
 69
 70
 71
 72
 73
 74
 75
 76
 77
 78
 79
 80
 81
 82
 83
 84
 85
 86
 87
 88
 89
 90
 91
 92
 93
 94
 95
 96
 97
 98
 99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
; Tetra Phosphate  h2p4o13(4-)
[ moleculetype ]
; name  nrexcl
h2p4o13	1

[ atoms ]
;   nr    type   resnr  residu    atom    cgnr        	charge          mass
;use charges from Gaussian 92
     1      P       1     PI       P1       1		 1.85
     2     OA       1     PI       O2       1		-1.02
     3     HO       1     PI       H3       1		 0.58
     4     OM       1     PI       O4       1		-1.0
     5     OM       1     PI       O5       1		-1.0
     6     OS       1     PI       O6       1		-0.92
     7      P       1     PI       P7       2		 1.95
     8     OM       1     PI       O8       2		-0.96
     9     OM       1     PI       O9       2		-1.04
    10     OS       1     PI       O10      2		-0.88
    11      P       1     PI       P11      2		 1.95
    12     OM       1     PI       O12      2		-1.04
    13     OM       1     PI       O13      2		-0.96
    14     OS       1     PI       O14      3		-0.92
    15      P       1     PI       P15      3		 1.85
    16     OM       1     PI       O16      3		-1.0
    17     OM       1     PI       O17      3		-1.0
    18     OA       1     PI       O18      3		-1.02
    19     HO       1     PI       H19      3		 0.58

#ifdef BONDS
[ bonds ]
;  ai    aj funct           c0           c1
    2    1    1            0.16432
    3    2    1            0.10134
    4    1    1            0.15525
    5    1    1            0.15525
    6    1    1            0.16731
    7    6    1            0.16459
    8    7    1            0.15564
    9    7    1            0.15564
    10   7    1            0.16415
    11   10   1            0.16415
    12   11   1            0.15564
    13   11   1            0.15564
    14   11   1            0.16459
    15   14   1            0.16731
    16   15   1            0.15525
    17   15   1            0.15525
    18   15   1            0.16432
    19   18   1            0.10134
#else
[ constraints ]
;  ai    aj funct         dist
    2    1    1            0.16432
    3    2    1            0.10134
    4    1    1            0.15525
    5    1    1            0.15525
    6    1    1            0.16731
    7    6    1            0.16459
    8    7    1            0.15564
    9    7    1            0.15564
    10   7    1            0.16415
    11   10   1            0.16415
    12   11   1            0.15564
    13   11   1            0.15564
    14   11   1            0.16459
    15   14   1            0.16731
    16   15   1            0.15525
    17   15   1            0.15525
    18   15   1            0.16432
    19   18   1            0.10134
#endif

[ angles ]
;  ai    aj    ak funct           c0           c1
    1     2     3     1        113.4      
    1     6     7     1        137.1      400
    2     1     4     1        110.8      
    2     1     5     1        110.0 
    2     1     6     1         97.4      
    4     1     5     1        117.3      
    4     1     6     1        109.8
    5     1     6     1        109.8      
    6     7     8     1        110.9
    6     7     9     1        103.6      
    6     7    10     1        102.4
    7    10    11     1        147.3      400
    8     7     9     1        118.4     
    8     7    10     1        110.8     
    9     7    10     1        109.3    
   10    11    12     1        109.3   
   10    11    13     1        110.8   
   10    11    14     1        102.4   
   11    14    15     1        137.1      400
   12    11    13     1        118.4
   12    11    14     1        103.6   
   13    11    14     1        110.9
   14    15    16     1        109.8   
   14    15    17     1        109.8
   14    15    18     1         97.4   
   15    18    19     1        113.4
   16    15    17     1        117.3   
   16    15    18     1        110.0
   17    15    18     1        110.8   

[ dihedrals ]
;  ai    aj    ak    al funct           c0           c1           c2
    6     1     2     3    1  ;    3
    7     6     1     2    1     -19    3.0 3
   10     7     6     1    1    -222    3.0 3
   11    10     7     6    1    -147    3.0 3
   14    11    10     7    1    -147    3.0 3
   15    14    11    10    1    -222    3.0 3
   18    15    14    11    1     -19    3.0 3
   19    18    15    14    1  ;    3

APT Browse - Built by Thomas Orozco.