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