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cp2k/tests/Fist/sample_psf/deca_ala2.psf
Teodoro Laino 1653374404 Here we go.. Let's start with free energy methods.. UI implementation.. 
One more regtest. Reorganization of themetadynamic section. now all free
energy method are contained in a main folder called free_energy.
Cleaning the regtest directory of fist, moving the xyz, pot and psf files
in correspondingly appropriate directories. few more work on free energy
calculations later on..


svn-origin-rev: 5732
2007-01-19 13:14:26 +00:00

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PSF
1 !NTITLE
CP2K generated DUMP of connectivity
112 !NATOM
1 ALA 1 ALA CT3 CT3 -0.27000 12.01115 0
2 ALA 1 ALA HA HA 0.09000 1.00797 0
3 ALA 1 ALA HA HA 0.09000 1.00797 0
4 ALA 1 ALA HA HA 0.09000 1.00797 0
5 ALA 1 ALA C C 0.51000 12.01115 0
6 ALA 1 ALA O O -0.51000 15.99940 0
7 ALA 1 ALA NH1 NH1 -0.47000 14.00670 0
8 ALA 1 ALA H H 0.31000 1.00797 0
9 ALA 1 ALA CT1 CT1 0.07000 12.01115 0
10 ALA 1 ALA HB HB 0.09000 1.00797 0
11 ALA 1 ALA CT3 CT3 -0.27000 12.01115 0
12 ALA 1 ALA HA HA 0.09000 1.00797 0
13 ALA 1 ALA HA HA 0.09000 1.00797 0
14 ALA 1 ALA HA HA 0.09000 1.00797 0
15 ALA 1 ALA C C 0.51000 12.01115 0
16 ALA 1 ALA O O -0.51000 15.99940 0
17 ALA 1 ALA NH1 NH1 -0.47000 14.00670 0
18 ALA 1 ALA H H 0.31000 1.00797 0
19 ALA 1 ALA CT1 CT1 0.07000 12.01115 0
20 ALA 1 ALA HB HB 0.09000 1.00797 0
21 ALA 1 ALA CT3 CT3 -0.27000 12.01115 0
22 ALA 1 ALA HA HA 0.09000 1.00797 0
23 ALA 1 ALA HA HA 0.09000 1.00797 0
24 ALA 1 ALA HA HA 0.09000 1.00797 0
25 ALA 1 ALA C C 0.51000 12.01115 0
26 ALA 1 ALA O O -0.51000 15.99940 0
27 ALA 1 ALA NH1 NH1 -0.47000 14.00670 0
28 ALA 1 ALA H H 0.31000 1.00797 0
29 ALA 1 ALA CT1 CT1 0.07000 12.01115 0
30 ALA 1 ALA HB HB 0.09000 1.00797 0
31 ALA 1 ALA CT3 CT3 -0.27000 12.01115 0
32 ALA 1 ALA HA HA 0.09000 1.00797 0
33 ALA 1 ALA HA HA 0.09000 1.00797 0
34 ALA 1 ALA HA HA 0.09000 1.00797 0
35 ALA 1 ALA C C 0.51000 12.01115 0
36 ALA 1 ALA O O -0.51000 15.99940 0
37 ALA 1 ALA NH1 NH1 -0.47000 14.00670 0
38 ALA 1 ALA H H 0.31000 1.00797 0
39 ALA 1 ALA CT1 CT1 0.07000 12.01115 0
40 ALA 1 ALA HB HB 0.09000 1.00797 0
41 ALA 1 ALA CT3 CT3 -0.27000 12.01115 0
42 ALA 1 ALA HA HA 0.09000 1.00797 0
43 ALA 1 ALA HA HA 0.09000 1.00797 0
44 ALA 1 ALA HA HA 0.09000 1.00797 0
45 ALA 1 ALA C C 0.51000 12.01115 0
46 ALA 1 ALA O O -0.51000 15.99940 0
47 ALA 1 ALA NH1 NH1 -0.47000 14.00670 0
48 ALA 1 ALA H H 0.31000 1.00797 0
49 ALA 1 ALA CT1 CT1 0.07000 12.01115 0
50 ALA 1 ALA HB HB 0.09000 1.00797 0
51 ALA 1 ALA CT3 CT3 -0.27000 12.01115 0
52 ALA 1 ALA HA HA 0.09000 1.00797 0
53 ALA 1 ALA HA HA 0.09000 1.00797 0
54 ALA 1 ALA HA HA 0.09000 1.00797 0
55 ALA 1 ALA C C 0.51000 12.01115 0
56 ALA 1 ALA O O -0.51000 15.99940 0
57 ALA 1 ALA NH1 NH1 -0.47000 14.00670 0
58 ALA 1 ALA H H 0.31000 1.00797 0
59 ALA 1 ALA CT1 CT1 0.07000 12.01115 0
60 ALA 1 ALA HB HB 0.09000 1.00797 0
61 ALA 1 ALA CT3 CT3 -0.27000 12.01115 0
62 ALA 1 ALA HA HA 0.09000 1.00797 0
63 ALA 1 ALA HA HA 0.09000 1.00797 0
64 ALA 1 ALA HA HA 0.09000 1.00797 0
65 ALA 1 ALA C C 0.51000 12.01115 0
66 ALA 1 ALA O O -0.51000 15.99940 0
67 ALA 1 ALA NH1 NH1 -0.47000 14.00670 0
68 ALA 1 ALA H H 0.31000 1.00797 0
69 ALA 1 ALA CT1 CT1 0.07000 12.01115 0
70 ALA 1 ALA HB HB 0.09000 1.00797 0
71 ALA 1 ALA CT3 CT3 -0.27000 12.01115 0
72 ALA 1 ALA HA HA 0.09000 1.00797 0
73 ALA 1 ALA HA HA 0.09000 1.00797 0
74 ALA 1 ALA HA HA 0.09000 1.00797 0
75 ALA 1 ALA C C 0.51000 12.01115 0
76 ALA 1 ALA O O -0.51000 15.99940 0
77 ALA 1 ALA NH1 NH1 -0.47000 14.00670 0
78 ALA 1 ALA H H 0.31000 1.00797 0
79 ALA 1 ALA CT1 CT1 0.07000 12.01115 0
80 ALA 1 ALA HB HB 0.09000 1.00797 0
81 ALA 1 ALA CT3 CT3 -0.27000 12.01115 0
82 ALA 1 ALA HA HA 0.09000 1.00797 0
83 ALA 1 ALA HA HA 0.09000 1.00797 0
84 ALA 1 ALA HA HA 0.09000 1.00797 0
85 ALA 1 ALA C C 0.51000 12.01115 0
86 ALA 1 ALA O O -0.51000 15.99940 0
87 ALA 1 ALA NH1 NH1 -0.47000 14.00670 0
88 ALA 1 ALA H H 0.31000 1.00797 0
89 ALA 1 ALA CT1 CT1 0.07000 12.01115 0
90 ALA 1 ALA HB HB 0.09000 1.00797 0
91 ALA 1 ALA CT3 CT3 -0.27000 12.01115 0
92 ALA 1 ALA HA HA 0.09000 1.00797 0
93 ALA 1 ALA HA HA 0.09000 1.00797 0
94 ALA 1 ALA HA HA 0.09000 1.00797 0
95 ALA 1 ALA C C 0.51000 12.01115 0
96 ALA 1 ALA O O -0.51000 15.99940 0
97 ALA 1 ALA NH1 NH1 -0.47000 14.00670 0
98 ALA 1 ALA H H 0.31000 1.00797 0
99 ALA 1 ALA CT1 CT1 0.07000 12.01115 0
100 ALA 1 ALA HB HB 0.09000 1.00797 0
101 ALA 1 ALA CT3 CT3 -0.27000 12.01115 0
102 ALA 1 ALA HA HA 0.09000 1.00797 0
103 ALA 1 ALA HA HA 0.09000 1.00797 0
104 ALA 1 ALA HA HA 0.09000 1.00797 0
105 ALA 1 ALA C C 0.51000 12.01115 0
106 ALA 1 ALA O O -0.51000 15.99940 0
107 ALA 1 ALA NH1 NH1 -0.47000 14.00670 0
108 ALA 1 ALA H H 0.31000 1.00797 0
109 ALA 1 ALA CXX CXX -0.11000 12.01115 0
110 ALA 1 ALA HA HA 0.09000 1.00797 0
111 ALA 1 ALA HA HA 0.09000 1.00797 0
112 ALA 1 ALA HA HA 0.09000 1.00797 0
111 !NBOND
1 2 1 3 1 4 1 5
5 6 5 7 7 8 7 9
9 10 9 11 9 15 11 12
11 13 11 14 15 16 15 17
17 18 17 19 19 20 19 21
19 25 21 22 21 23 21 24
25 26 25 27 27 28 27 29
29 30 29 31 29 35 31 32
31 33 31 34 35 36 35 37
37 38 37 39 39 40 39 41
39 45 41 42 41 43 41 44
45 46 45 47 47 48 47 49
49 50 49 51 49 55 51 52
51 53 51 54 55 56 55 57
57 58 57 59 59 60 59 61
59 65 61 62 61 63 61 64
65 66 65 67 67 68 67 69
69 70 69 71 69 75 71 72
71 73 71 74 75 76 75 77
77 78 77 79 79 80 79 81
79 85 81 82 81 83 81 84
85 86 85 87 87 88 87 89
89 90 89 91 89 95 91 92
91 93 91 94 95 96 95 97
97 98 97 99 99 100 99 101
99 105 101 102 101 103 101 104
105 106 105 107 107 108 107 109
109 110 109 111 109 112
198 !NTHETA
2 1 3 2 1 4 2 1 5
3 1 4 3 1 5 4 1 5
1 5 6 1 5 7 6 5 7
5 7 8 5 7 9 8 7 9
7 9 10 7 9 11 7 9 15
10 9 11 10 9 15 11 9 15
9 11 12 9 11 13 9 11 14
9 15 16 9 15 17 12 11 13
12 11 14 13 11 14 16 15 17
15 17 18 15 17 19 18 17 19
17 19 20 17 19 21 17 19 25
20 19 21 20 19 25 21 19 25
19 21 22 19 21 23 19 21 24
19 25 26 19 25 27 22 21 23
22 21 24 23 21 24 26 25 27
25 27 28 25 27 29 28 27 29
27 29 30 27 29 31 27 29 35
30 29 31 30 29 35 31 29 35
29 31 32 29 31 33 29 31 34
29 35 36 29 35 37 32 31 33
32 31 34 33 31 34 36 35 37
35 37 38 35 37 39 38 37 39
37 39 40 37 39 41 37 39 45
40 39 41 40 39 45 41 39 45
39 41 42 39 41 43 39 41 44
39 45 46 39 45 47 42 41 43
42 41 44 43 41 44 46 45 47
45 47 48 45 47 49 48 47 49
47 49 50 47 49 51 47 49 55
50 49 51 50 49 55 51 49 55
49 51 52 49 51 53 49 51 54
49 55 56 49 55 57 52 51 53
52 51 54 53 51 54 56 55 57
55 57 58 55 57 59 58 57 59
57 59 60 57 59 61 57 59 65
60 59 61 60 59 65 61 59 65
59 61 62 59 61 63 59 61 64
59 65 66 59 65 67 62 61 63
62 61 64 63 61 64 66 65 67
65 67 68 65 67 69 68 67 69
67 69 70 67 69 71 67 69 75
70 69 71 70 69 75 71 69 75
69 71 72 69 71 73 69 71 74
69 75 76 69 75 77 72 71 73
72 71 74 73 71 74 76 75 77
75 77 78 75 77 79 78 77 79
77 79 80 77 79 81 77 79 85
80 79 81 80 79 85 81 79 85
79 81 82 79 81 83 79 81 84
79 85 86 79 85 87 82 81 83
82 81 84 83 81 84 86 85 87
85 87 88 85 87 89 88 87 89
87 89 90 87 89 91 87 89 95
90 89 91 90 89 95 91 89 95
89 91 92 89 91 93 89 91 94
89 95 96 89 95 97 92 91 93
92 91 94 93 91 94 96 95 97
95 97 98 95 97 99 98 97 99
97 99 100 97 99 101 97 99 105
100 99 101 100 99 105 101 99 105
99 101 102 99 101 103 99 101 104
99 105 106 99 105 107 102 101 103
102 101 104 103 101 104 106 105 107
105 107 108 105 107 109 108 107 109
107 109 110 107 109 111 107 109 112
110 109 111 110 109 112 111 109 112
266 !NPHI
2 1 5 6 2 1 5 7
3 1 5 6 3 1 5 7
4 1 5 6 4 1 5 7
1 5 7 8 1 5 7 9
6 5 7 8 6 5 7 9
5 7 9 10 5 7 9 11
5 7 9 15 8 7 9 10
8 7 9 11 8 7 9 15
7 9 11 12 7 9 11 13
7 9 11 14 7 9 15 16
7 9 15 17 10 9 11 12
10 9 11 13 10 9 11 14
10 9 15 16 10 9 15 17
15 9 11 12 15 9 11 13
15 9 11 14 11 9 15 16
11 9 15 17 9 15 17 18
9 15 17 19 16 15 17 18
16 15 17 19 15 17 19 20
15 17 19 21 15 17 19 25
18 17 19 20 18 17 19 21
18 17 19 25 17 19 21 22
17 19 21 23 17 19 21 24
17 19 25 26 17 19 25 27
20 19 21 22 20 19 21 23
20 19 21 24 20 19 25 26
20 19 25 27 25 19 21 22
25 19 21 23 25 19 21 24
21 19 25 26 21 19 25 27
19 25 27 28 19 25 27 29
26 25 27 28 26 25 27 29
25 27 29 30 25 27 29 31
25 27 29 35 28 27 29 30
28 27 29 31 28 27 29 35
27 29 31 32 27 29 31 33
27 29 31 34 27 29 35 36
27 29 35 37 30 29 31 32
30 29 31 33 30 29 31 34
30 29 35 36 30 29 35 37
35 29 31 32 35 29 31 33
35 29 31 34 31 29 35 36
31 29 35 37 29 35 37 38
29 35 37 39 36 35 37 38
36 35 37 39 35 37 39 40
35 37 39 41 35 37 39 45
38 37 39 40 38 37 39 41
38 37 39 45 37 39 41 42
37 39 41 43 37 39 41 44
37 39 45 46 37 39 45 47
40 39 41 42 40 39 41 43
40 39 41 44 40 39 45 46
40 39 45 47 45 39 41 42
45 39 41 43 45 39 41 44
41 39 45 46 41 39 45 47
39 45 47 48 39 45 47 49
46 45 47 48 46 45 47 49
45 47 49 50 45 47 49 51
45 47 49 55 48 47 49 50
48 47 49 51 48 47 49 55
47 49 51 52 47 49 51 53
47 49 51 54 47 49 55 56
47 49 55 57 50 49 51 52
50 49 51 53 50 49 51 54
50 49 55 56 50 49 55 57
55 49 51 52 55 49 51 53
55 49 51 54 51 49 55 56
51 49 55 57 49 55 57 58
49 55 57 59 56 55 57 58
56 55 57 59 55 57 59 60
55 57 59 61 55 57 59 65
58 57 59 60 58 57 59 61
58 57 59 65 57 59 61 62
57 59 61 63 57 59 61 64
57 59 65 66 57 59 65 67
60 59 61 62 60 59 61 63
60 59 61 64 60 59 65 66
60 59 65 67 65 59 61 62
65 59 61 63 65 59 61 64
61 59 65 66 61 59 65 67
59 65 67 68 59 65 67 69
66 65 67 68 66 65 67 69
65 67 69 70 65 67 69 71
65 67 69 75 68 67 69 70
68 67 69 71 68 67 69 75
67 69 71 72 67 69 71 73
67 69 71 74 67 69 75 76
67 69 75 77 70 69 71 72
70 69 71 73 70 69 71 74
70 69 75 76 70 69 75 77
75 69 71 72 75 69 71 73
75 69 71 74 71 69 75 76
71 69 75 77 69 75 77 78
69 75 77 79 76 75 77 78
76 75 77 79 75 77 79 80
75 77 79 81 75 77 79 85
78 77 79 80 78 77 79 81
78 77 79 85 77 79 81 82
77 79 81 83 77 79 81 84
77 79 85 86 77 79 85 87
80 79 81 82 80 79 81 83
80 79 81 84 80 79 85 86
80 79 85 87 85 79 81 82
85 79 81 83 85 79 81 84
81 79 85 86 81 79 85 87
79 85 87 88 79 85 87 89
86 85 87 88 86 85 87 89
85 87 89 90 85 87 89 91
85 87 89 95 88 87 89 90
88 87 89 91 88 87 89 95
87 89 91 92 87 89 91 93
87 89 91 94 87 89 95 96
87 89 95 97 90 89 91 92
90 89 91 93 90 89 91 94
90 89 95 96 90 89 95 97
95 89 91 92 95 89 91 93
95 89 91 94 91 89 95 96
91 89 95 97 89 95 97 98
89 95 97 99 96 95 97 98
96 95 97 99 95 97 99 100
95 97 99 101 95 97 99 105
98 97 99 100 98 97 99 101
98 97 99 105 97 99 101 102
97 99 101 103 97 99 101 104
97 99 105 106 97 99 105 107
100 99 101 102 100 99 101 103
100 99 101 104 100 99 105 106
100 99 105 107 105 99 101 102
105 99 101 103 105 99 101 104
101 99 105 106 101 99 105 107
99 105 107 108 99 105 107 109
106 105 107 108 106 105 107 109
105 107 109 110 105 107 109 111
105 107 109 112 108 107 109 110
108 107 109 111 108 107 109 112
22 !NIMPHI
5 1 6 7 7 5 8 9
15 9 16 17 17 15 18 19
25 19 26 27 27 25 28 29
35 29 36 37 37 35 38 39
45 39 46 47 47 45 48 49
55 49 56 57 57 55 58 59
65 59 66 67 67 65 68 69
75 69 76 77 77 75 78 79
85 79 86 87 87 85 88 89
95 89 96 97 97 95 98 99
105 99 106 107 107 105 108 109
0 !NDON
0 !NACC
0 !NNB
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