Example of a PSF file


PSF

       1 !title records
 REMARKS CharMM structure file generated by WITNOTP

      78 !atoms
       1 LIG  1    LIG  N1     34     -0.4266800   14.0070           0
       2 LIG  1    LIG  H2      1      0.2912500    1.0079           0
       3 LIG  1    LIG  C3     26      0.0514600   12.0110           0
       4 LIG  1    LIG  C4     21     -0.0374600   12.0110           0
       5 LIG  1    LIG  H5      3      0.1177000    1.0079           0
       6 LIG  1    LIG  C6     26     -0.0061700   12.0110           0
       7 LIG  1    LIG  C7     21     -0.0246600   12.0110           0
       8 LIG  1    LIG  C8     10     -0.0769600   12.0110           0
       9 LIG  1    LIG  H9      3      0.0526900    1.0079           0
      10 LIG  1    LIG  H10     3      0.0526900    1.0079           0
      11 LIG  1    LIG  C11    10      0.0661100   12.0110           0
      12 LIG  1    LIG  H12     3      0.0613000    1.0079           0
      13 LIG  1    LIG  N13    36     -0.3158300   14.0070           0
      14 LIG  1    LIG  C14    10     -0.0086800   12.0110           0
      15 LIG  1    LIG  H15     3      0.0570200    1.0079           0
      16 LIG  1    LIG  H16     3      0.0570200    1.0079           0
      17 LIG  1    LIG  C17    16     -0.0564900   12.0110           0
      18 LIG  1    LIG  C18    10     -0.0560200   12.0110           0
      19 LIG  1    LIG  H19     3      0.0542000    1.0079           0
      20 LIG  1    LIG  H20     3      0.0542000    1.0079           0
      21 LIG  1    LIG  H21     3      0.0542000    1.0079           0
      22 LIG  1    LIG  C22    10     -0.0088500   12.0110           0
      23 LIG  1    LIG  H23     3      0.0564700    1.0079           0
      24 LIG  1    LIG  C24    14      0.5921300   12.0110           0
      25 LIG  1    LIG  O25    40     -0.5553500   15.9994           0
      26 LIG  1    LIG  N26    32     -0.3556700   14.0070           0
      27 LIG  1    LIG  H27     1      0.2624300    1.0079           0
      28 LIG  1    LIG  C28    16     -0.0968900   12.0110           0
      29 LIG  1    LIG  H29     3      0.1124000    1.0079           0
      30 LIG  1    LIG  C30    22     -0.0137600   12.0110           0
      31 LIG  1    LIG  C31    22     -0.1225000   12.0110           0
      32 LIG  1    LIG  H32     3      0.1270800    1.0079           0
      33 LIG  1    LIG  C33    22     -0.1269400   12.0110           0
      34 LIG  1    LIG  H34     3      0.1270200    1.0079           0
      35 LIG  1    LIG  C35    22     -0.1194800   12.0110           0
      36 LIG  1    LIG  H36     3      0.1271100    1.0079           0
      37 LIG  1    LIG  C37    10      0.0976800   12.0110           0
      38 LIG  1    LIG  O38    50     -0.2463200   15.9994           0
      39 LIG  1    LIG  C39    14      0.6322000   12.0110           0
      40 LIG  1    LIG  O40    40     -0.5515500   15.9994           0
      41 LIG  1    LIG  C41    10     -0.1092400   12.0110           0
      42 LIG  1    LIG  H42     3      0.0506700    1.0079           0
      43 LIG  1    LIG  H43     3      0.0506700    1.0079           0
      44 LIG  1    LIG  H44     3      0.0506700    1.0079           0
      45 LIG  1    LIG  C45    10      0.2767400   12.0110           0
      46 LIG  1    LIG  N46    33     -0.1936700   14.0070           0
      47 LIG  1    LIG  C47    10      0.0587300   12.0110           0
      48 LIG  1    LIG  H48     3      0.0604700    1.0079           0
      49 LIG  1    LIG  N49    33     -0.2572400   14.0070           0
      50 LIG  1    LIG  C50    10      0.0759400   12.0110           0
      51 LIG  1    LIG  H51     3      0.0617200    1.0079           0
      52 LIG  1    LIG  C52    10     -0.0153700   12.0110           0
      53 LIG  1    LIG  H53     3      0.0566200    1.0079           0
      54 LIG  1    LIG  H54     3      0.0566200    1.0079           0
      55 LIG  1    LIG  O55    45     -0.5624300   15.9994           0
      56 LIG  1    LIG  H56     8      0.3971800    1.0079           0
      57 LIG  1    LIG  C57    14      0.5949800   12.0110           0
      58 LIG  1    LIG  O58    40     -0.5552700   15.9994           0
      59 LIG  1    LIG  C59    10     -0.1006100   12.0110           0
      60 LIG  1    LIG  H60     3      0.0512700    1.0079           0
      61 LIG  1    LIG  H61     3      0.0512700    1.0079           0
      62 LIG  1    LIG  C62    10     -0.1015200   12.0110           0
      63 LIG  1    LIG  H63     3      0.0512600    1.0079           0
      64 LIG  1    LIG  H64     3      0.0512600    1.0079           0
      65 LIG  1    LIG  C65    10     -0.0580600   12.0110           0
      66 LIG  1    LIG  H66     3      0.0537600    1.0079           0
      67 LIG  1    LIG  H67     3      0.0537600    1.0079           0
      68 LIG  1    LIG  C68    22     -0.0543800   12.0110           0
      69 LIG  1    LIG  C69    22     -0.1240100   12.0110           0
      70 LIG  1    LIG  H70     3      0.1270600    1.0079           0
      71 LIG  1    LIG  C71    22     -0.1270000   12.0110           0
      72 LIG  1    LIG  H72     3      0.1270200    1.0079           0
      73 LIG  1    LIG  C73    22     -0.1270200   12.0110           0
      74 LIG  1    LIG  H74     3      0.1270200    1.0079           0
      75 LIG  1    LIG  C75    22     -0.1270000   12.0110           0
      76 LIG  1    LIG  H76     3      0.1270200    1.0079           0
      77 LIG  1    LIG  C77    22     -0.1240100   12.0110           0
      78 LIG  1    LIG  H78     3      0.1270600    1.0079           0

      85 !bonds
       1       2       1       3       1       4       3       6
       3      35       4       5       6       7       6      30
       7       4       7       8       8       9       8      10
       8      11      11      12      11      13      11      17
      13      14      13      18      14      15      14      16
      14      22      17      30      18      19      18      20
      18      21      22      23      22      28      22      24
      24      25      24      26      26      27      26      37
      28      29      28      17      30      31      31      32
      31      33      33      34      33      35      35      36
      37      38      37      41      37      39      38      45
      39      40      41      42      41      43      41      44
      45      46      45      55      45      50      46      47
      46      39      47      48      47      57      47      65
      49      50      49      52      50      51      50      59
      52      53      52      54      55      56      57      49
      57      58      59      60      59      61      59      62
      62      63      62      64      62      52      65      66
      65      67      65      68      68      69      68      77
      69      70      69      71      71      72      71      73
      73      74      73      75      75      76      75      77
      77      78

     158 !angles
       2       1       3       2       1       4       3       1       4
       1       3       6       1       3      35       6       3      35
       1       4       7       1       4       5       7       4       5
       3       6       7       3       6      30       7       6      30
       6       7       4       6       7       8       4       7       8
       7       8       9       7       8      10       7       8      11
       9       8      10       9       8      11      10       8      11
       8      11      12       8      11      13       8      11      17
      12      11      13      12      11      17      13      11      17
      11      13      14      11      13      18      14      13      18
      13      14      15      13      14      16      13      14      22
      15      14      16      15      14      22      16      14      22
      11      17      28      11      17      30      28      17      30
      13      18      19      13      18      20      13      18      21
      19      18      20      19      18      21      20      18      21
      14      22      23      14      22      28      14      22      24
      23      22      28      23      22      24      28      22      24
      22      24      25      22      24      26      25      24      26
      24      26      27      24      26      37      27      26      37
      22      28      29      22      28      17      29      28      17
       6      30      17       6      30      31      17      30      31
      30      31      32      30      31      33      32      31      33
      31      33      34      31      33      35      34      33      35
       3      35      33       3      35      36      33      35      36
      26      37      38      26      37      41      26      37      39
      38      37      41      38      37      39      41      37      39
      37      38      45      37      39      46      37      39      40
      46      39      40      37      41      42      37      41      43
      37      41      44      42      41      43      42      41      44
      43      41      44      38      45      46      38      45      55
      38      45      50      46      45      55      46      45      50
      55      45      50      45      46      47      45      46      39
      47      46      39      46      47      48      46      47      57
      46      47      65      48      47      57      48      47      65
      57      47      65      57      49      50      57      49      52
      50      49      52      45      50      49      45      50      51
      45      50      59      49      50      51      49      50      59
      51      50      59      49      52      62      49      52      53
      49      52      54      62      52      53      62      52      54
      53      52      54      45      55      56      47      57      49
      47      57      58      49      57      58      50      59      60
      50      59      61      50      59      62      60      59      61
      60      59      62      61      59      62      59      62      63
      59      62      64      59      62      52      63      62      64
      63      62      52      64      62      52      47      65      66
      47      65      67      47      65      68      66      65      67
      66      65      68      67      65      68      65      68      69
      65      68      77      69      68      77      68      69      70
      68      69      71      70      69      71      69      71      72
      69      71      73      72      71      73      71      73      74
      71      73      75      74      73      75      73      75      76
      73      75      77      76      75      77      68      77      75
      68      77      78      75      77      78

     255 !torsions
       2       1       3       6       2       1       3      35
       4       1       3       6       4       1       3      35
       2       1       4       7       2       1       4       5
       3       1       4       7       3       1       4       5
       1       3       6       7       1       3       6      30
      35       3       6       7      35       3       6      30
       1       3      35      33       1       3      35      36
       6       3      35      33       6       3      35      36
       3       6       7       4       3       6       7       8
      30       6       7       4      30       6       7       8
       3       6      30      17       3       6      30      31
       7       6      30      17       7       6      30      31
       6       7       4       1       6       7       4       5
       8       7       4       1       8       7       4       5
       6       7       8       9       6       7       8      10
       6       7       8      11       4       7       8       9
       4       7       8      10       4       7       8      11
       7       8      11      12       7       8      11      13
       7       8      11      17       9       8      11      12
       9       8      11      13       9       8      11      17
      10       8      11      12      10       8      11      13
      10       8      11      17       8      11      13      14
       8      11      13      18      12      11      13      14
      12      11      13      18      17      11      13      14
      17      11      13      18       8      11      17      28
       8      11      17      30      12      11      17      28
      12      11      17      30      13      11      17      28
      13      11      17      30      11      13      14      15
      11      13      14      16      11      13      14      22
      18      13      14      15      18      13      14      16
      18      13      14      22      11      13      18      19
      11      13      18      20      11      13      18      21
      14      13      18      19      14      13      18      20
      14      13      18      21      13      14      22      23
      13      14      22      28      13      14      22      24
      15      14      22      23      15      14      22      28
      15      14      22      24      16      14      22      23
      16      14      22      28      16      14      22      24
      11      17      30       6      11      17      30      31
      28      17      30       6      28      17      30      31
      14      22      28      29      14      22      28      17
      23      22      28      29      23      22      28      17
      24      22      28      29      24      22      28      17
      14      22      24      25      14      22      24      26
      23      22      24      25      23      22      24      26
      28      22      24      25      28      22      24      26
      22      24      26      27      22      24      26      37
      25      24      26      27      25      24      26      37
      24      26      37      38      24      26      37      41
      24      26      37      39      27      26      37      38
      27      26      37      41      27      26      37      39
      22      28      17      11      22      28      17      30
      29      28      17      11      29      28      17      30
       6      30      31      32       6      30      31      33
      17      30      31      32      17      30      31      33
      30      31      33      34      30      31      33      35
      32      31      33      34      32      31      33      35
      31      33      35       3      31      33      35      36
      34      33      35       3      34      33      35      36
      26      37      38      45      41      37      38      45
      39      37      38      45      26      37      41      42
      26      37      41      43      26      37      41      44
      38      37      41      42      38      37      41      43
      38      37      41      44      39      37      41      42
      39      37      41      43      39      37      41      44
      26      37      39      46      26      37      39      40
      38      37      39      46      38      37      39      40
      41      37      39      46      41      37      39      40
      37      38      45      46      37      38      45      55
      37      38      45      50      38      45      46      47
      38      45      46      39      55      45      46      47
      55      45      46      39      50      45      46      47
      50      45      46      39      38      45      55      56
      46      45      55      56      50      45      55      56
      38      45      50      49      38      45      50      51
      38      45      50      59      46      45      50      49
      46      45      50      51      46      45      50      59
      55      45      50      49      55      45      50      51
      55      45      50      59      45      46      47      48
      45      46      47      57      45      46      47      65
      39      46      47      48      39      46      47      57
      39      46      47      65      45      46      39      37
      45      46      39      40      47      46      39      37
      47      46      39      40      46      47      57      49
      46      47      57      58      48      47      57      49
      48      47      57      58      65      47      57      49
      65      47      57      58      46      47      65      66
      46      47      65      67      46      47      65      68
      48      47      65      66      48      47      65      67
      48      47      65      68      57      47      65      66
      57      47      65      67      57      47      65      68
      57      49      50      45      57      49      50      51
      57      49      50      59      52      49      50      45
      52      49      50      51      52      49      50      59
      57      49      52      62      57      49      52      53
      57      49      52      54      50      49      52      62
      50      49      52      53      50      49      52      54
      45      50      59      60      45      50      59      61
      45      50      59      62      49      50      59      60
      49      50      59      61      49      50      59      62
      51      50      59      60      51      50      59      61
      51      50      59      62      47      57      49      50
      47      57      49      52      58      57      49      50
      58      57      49      52      50      59      62      63
      50      59      62      64      50      59      62      52
      60      59      62      63      60      59      62      64
      60      59      62      52      61      59      62      63
      61      59      62      64      61      59      62      52
      59      62      52      49      59      62      52      53
      59      62      52      54      63      62      52      49
      63      62      52      53      63      62      52      54
      64      62      52      49      64      62      52      53
      64      62      52      54      47      65      68      69
      47      65      68      77      66      65      68      69
      66      65      68      77      67      65      68      69
      67      65      68      77      65      68      69      70
      65      68      69      71      77      68      69      70
      77      68      69      71      65      68      77      75
      65      68      77      78      69      68      77      75
      69      68      77      78      68      69      71      72
      68      69      71      73      70      69      71      72
      70      69      71      73      69      71      73      74
      69      71      73      75      72      71      73      74
      72      71      73      75      71      73      75      76
      71      73      75      77      74      73      75      76
      74      73      75      77      73      75      77      68
      73      75      77      78      76      75      77      68
      76      75      77      78

      40 !improper torsions
       1       2       3       4       3       1       6      35
       4       1       7       5       6       3       7      30
       7       6       4       8      17      11      28      30
      24      22      25      26      26      24      27      37
      28      22      29      17      30       6      17      31
      31      30      32      33      33      31      34      35
      35       3      33      36      39      37      46      40
      46      45      47      39      49      57      50      52
      57      47      49      58      68      65      69      77
      69      68      70      71      71      69      72      73
      73      71      74      75      75      73      76      77
      77      68      75      78       1       3       6       7
       3       6       7       4       6       7       4       1
       7       4       1       3       4       1       3       6
       3       6      30      31       6      30      31      33
      30      31      33      35      31      33      35       3
      33      35       3       6      35       3       6      30
      68      69      71      73      69      71      73      75
      71      73      75      77      73      75      77      68
      75      77      68      69      77      68      69      71

       3 !hb donors
       1       2      26      27      55      56

       6 !hb acceptors
      13       0      25      24      38       0      40      39
      55       0      58      57

       0 !non-bonded exclusions

       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0
       0       0       0       0       0       0

      22       0 !charge groups
       0       0       0       5       0       0       6       0       0
       7       0       0      10       0       0      21       0       0
      27       0       0      29       0       0      30       0       0
      32       0       0      34       0       0      36       0       0
      44       0       0      56       0       0      58       0       0
      61       0       0      64       0       0      68       0       0
      70       0       0      72       0       0      74       0       0
      76       0       0


A.Widmer, NIBR/CPC/CSG-SB