# [gmx-users] problem with distance restraints

Ángel Piñeiro angel.pineiro at usc.es
Sun Nov 23 17:06:52 CET 2008

```Yes, the index is the residue number that you can take from the pdb file and
the numbers for the atom pairs can be taken from the pdb or from the
topology file. I must have a script that do this work from the pdb... if you
are interested I could look for it (tomorrow).

To understand the numbers you can take a look to the gromacs manual, the
equations are written in the distance restraints section. I took those
numbers from some gromacs exercises prepared by David van der Spoel:
http://www.csc.fi/english/research/sciences/chemistry/courses/gmx2004/exerci
ses/index_html
I have used them to generate/stabilize alpha-helices and they work fine.

Greetings,

Angel.

-----Mensaje original-----
De: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] En
nombre de map110+ at pitt.edu
Enviado el: domingo, 23 de noviembre de 2008 04:16 p.m.
Para: Discussion list for GROMACS users
Asunto: RE: [gmx-users] problem with distance restraints

Thanks for the fast reply! So the index is the residue number, and I can
get that from the pdb file right? And the numbers for the atom pairs, I'm
assuming, should be coming from the topology file. But for each atom pair,
should the low up1 and up2 columns always be equal to 0.0, 0.3, 0.8? Why
is low 0.0...instead of the distance between the atoms that you want to
restrain?

Maria

> You do not need so many distance restraints, it is enough to restraint the
> distance between the "O" atom of residue "i" and the "H" atom of the
> residue
> "i+4". Once you have the index for those atoms your [distance_restraints]
> section will have one of these lines
>
> ai  aj  1   i   1  0.0  0.3  0.8  1
>
> for each pair of (i, i+4) residues and, if you use it correctly in the mdp
> and top files, you should have your helix even starting from a stretched
> structure... The folding time will depend on your sequence and I guess you
> will not obtain helices for some sequences even with these restraints but
> if
> you test this for a polyalanine of 20 residues in vacuum you will have
> your
> helix in less than 100 ps (a couple of minutes in your pc)
>
> Good luck,
>
> Angel.
>
>
>
> -----Mensaje original-----
> De: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
> En
> nombre de map110+ at pitt.edu
> Enviado el: domingo, 23 de noviembre de 2008 12:20 a.m.
> Para: gmx-users at gromacs.org
> Asunto: [gmx-users] problem with distance restraints
>
> Dear All,
>
> I am a new GROMACS user hoping to implement distance restraints on a
> peptide fragment so that given any starting conformation of the peptide,
> after 1 ns, the peptide will adopt the helical conformation. I'm starting
> with a coil conformation and I have added distance restraints to the
> topology file (atom pairs within a cutoff of 0.55 nm).
>
> [distance_restraints]
> ;ai    aj    type    index    type'    low    up1    up2    fac
>  1     13     1         0       1      0.35   0.40   0.45   1.0
>  1     15     1         1       1      0.47   0.52   0.57   1.0
>  1     16     1         2       1      0.53   0.58   0.63   1.0
>  1     19     1         3       1      0.47   0.52   0.57   1.0
>  1     13     1         4       1      0.37   0.42   0.47   1.0
>  1     15     1         5       1      0.47   0.52   0.57   1.0
>  1     16     1         6       1      0.51   0.56   0.61   1.0
>  1     19     1         7       1      0.43   0.48   0.53   1.0
>  5     13     1         8       1      0.24   0.29   0.34   1.0
>  5     15     1         9       1      0.38   0.43   0.48   1.0
>  5     20     1        10       1      0.48   0.53   0.58   1.0
>  5     16     1        11       1      0.47   0.52   0.57   1.0
>  5     17     1        12       1      0.50   0.55   0.60   1.0
>  5     19     1        13       1      0.45   0.50   0.55   1.0
>  11    13     1        14       1      0.13   0.18   0.23   1.0
>  11    15     1        15       1      0.24   0.29   0.34   1.0
>  11    20     1        16       1      0.36   0.41   0.46   1.0
>  11    21     1        17       1      0.46   0.51   0.56   1.0
>  11    16     1        18       1      0.34   0.39   0.44   1.0
>  11    17     1        19       1      0.40   0.45   0.50   1.0
>  11    19     1        20       1      0.34   0.39   0.44   1.0
>  12    13     1        21       1      0.21   0.26   0.31   1.0
>  12    15     1        22       1      0.25   0.30   0.35   1.0
>  12    20     1        23       1      0.38   0.43   0.48   1.0
>  12    21     1        24       1      0.46   0.51   0.56   1.0
>  12    16     1        25       1      0.35   0.40   0.45   1.0
>  12    17     1        26       1      0.45   0.50   0.55   1.0
>  12    19     1        27       1      0.33   0.38   0.43   1.0
>  6     13     1        28       1      0.34   0.39   0.44   1.0
>  6     15     1        29       1      0.47   0.52   0.57   1.0
>  6     20     1        30       1      0.53   0.58   0.63   1.0
>  7     13     1        31       1      0.46   0.51   0.56   1.0
>  5     22     1        32       1      0.47   0.52   0.57   1.0
>  11    22     1        33       1      0.38   0.43   0.48   1.0
>  11    24     1        34       1      0.52   0.57   0.62   1.0
>  12    22     1        35       1      0.44   0.49   0.54   1.0
>  6     22     1        36       1      0.51   0.56   0.61   1.0
>  5     39     1        37       1      0.52   0.57   0.62   1.0
>  5     42     1        38       1      0.51   0.56   0.61   1.0
>  5     43     1        39       1      0.51   0.56   0.61   1.0
>  11    39     1        40       1      0.48   0.53   0.58   1.0
>  11    42     1        41       1      0.53   0.58   0.63   1.0
>  12    39     1        42       1      0.53   0.58   0.63   1.0
>  6     39     1        43       1      0.49   0.54   0.59   1.0
>  6     41     1        44       1      0.51   0.56   0.61   1.0
>  6     46     1        45       1      0.54   0.59   0.64   1.0
>  6     42     1        46       1      0.42   0.47   0.52   1.0
>  6     43     1        47       1      0.44   0.49   0.54   1.0
>  7     42     1        48       1      0.43   0.48   0.53   1.0
>  7     43     1        49       1      0.42   0.47   0.52   1.0
>  8     41     1        50       1      0.54   0.59   0.64   1.0
>  8     42     1        51       1      0.40   0.45   0.50   1.0
>  8     43     1        52       1      0.42   0.47   0.52   1.0
>  9     41     1        53       1      0.50   0.55   0.60   1.0
>  9     45     1        54       1      0.52   0.57   0.62   1.0
>  9     46     1        55       1      0.51   0.56   0.61   1.0
>  9     42     1        56       1      0.37   0.42   0.47   1.0
>  9     43     1        57       1      0.43   0.48   0.53   1.0
>  10    42     1        58       1      0.47   0.52   0.57   1.0
>  10    43     1        59       1      0.46   0.51   0.56   1.0
>  6     85     1        60       1      0.52   0.57   0.62   1.0
>  7     85     1        61       1      0.53   0.58   0.63   1.0
>  8     84     1        62       1      0.51   0.56   0.61   1.0
>  8     85     1        63       1      0.41   0.46   0.51   1.0
>  9     65     1        64       1      0.49   0.54   0.59   1.0
>  9     67     1        65       1      0.49   0.54   0.59   1.0
>  9     84     1        66       1      0.40   0.45   0.50   1.0
>  9     85     1        67       1      0.29   0.34   0.39   1.0
>  9     68     1        68       1      0.49   0.54   0.59   1.0
>  10    84     1        69       1      0.54   0.59   0.64   1.0
>  10    85     1        70       1      0.46   0.51   0.56   1.0
>  10    68     1        71       1      0.52   0.57   0.62   1.0
>  9     86     1        72       1      0.49   0.54   0.59   1.0
>  9     88     1        73       1      0.48   0.53   0.58   1.0
>  9     97     1        74       1      0.53   0.58   0.63   1.0
>  8     99     1        75       1      0.54   0.59   0.64   1.0
>  8    102     1        76       1      0.55   0.60   0.65   1.0
>  8    103     1        77       1      0.53   0.58   0.63   1.0
>  8    104     1        78       1      0.51   0.56   0.61   1.0
>  9     99     1        79       1      0.46   0.51   0.56   1.0
>  9    102     1        80       1      0.53   0.58   0.63   1.0
>  9    103     1        81       1      0.51   0.56   0.61   1.0
>  9    104     1        82       1      0.53   0.58   0.63   1.0
>  10   103     1        83       1      0.50   0.55   0.60   1.0
>  10   104     1        84       1      0.46   0.51   0.56   1.0
>  1    111     1        85       1      0.54   0.59   0.64   1.0
>  1    113     1        86       1      0.49   0.54   0.59   1.0
>  1    111     1        87       1      0.47   0.52   0.57   1.0
>  1    112     1        88       1      0.51   0.56   0.61   1.0
>  1    113     1        89       1      0.45   0.50   0.55   1.0
>  1    120     1        90       1      0.44   0.49   0.54   1.0
>  1    121     1        91       1      0.44   0.49   0.54   1.0
>  1    117     1        92       1      0.51   0.56   0.61   1.0
>  1    119     1        93       1      0.49   0.54   0.59   1.0
>  1    120     1        94       1      0.36   0.41   0.46   1.0
>  1    121     1        95       1      0.36   0.41   0.46   1.0
>  5    120     1        96       1      0.46   0.51   0.56   1.0
>  5    121     1        97       1      0.49   0.54   0.59   1.0
>  11   119     1        98       1      0.52   0.57   0.62   1.0
>  11   120     1        99       1      0.41   0.46   0.51   1.0
>  11   121     1       100       1      0.48   0.53   0.58   1.0
>  12   117     1       101       1      0.53   0.58   0.63   1.0
>  12   118     1       102       1      0.54   0.59   0.64   1.0
>  12   119     1       103       1      0.41   0.46   0.51   1.0
>  12   120     1       104       1      0.31   0.36   0.41   1.0
>  12   121     1       105       1      0.40   0.45   0.50   1.0
>  6    120     1       106       1      0.45   0.50   0.55   1.0
>  6    121     1       107       1      0.48   0.53   0.58   1.0
>  13    22     1       108       1      0.26   0.31   0.36   1.0
>  13    24     1       109       1      0.41   0.46   0.51   1.0
>  13    37     1       110       1      0.47   0.52   0.57   1.0
>  13    25     1       111       1      0.49   0.54   0.59   1.0
>  13    26     1       112       1      0.51   0.56   0.61   1.0
>  13    27     1       113       1      0.48   0.53   0.58   1.0
>  15    22     1       114       1      0.24   0.29   0.34   1.0
>  15    24     1       115       1      0.38   0.43   0.48   1.0
>  15    37     1       116       1      0.47   0.52   0.57   1.0
>  15    25     1       117       1      0.47   0.52   0.57   1.0
>  15    26     1       118       1      0.47   0.52   0.57   1.0
>  15    27     1       119       1      0.46   0.51   0.56   1.0
>  15    29     1       120       1      0.54   0.59   0.64   1.0
>  15    31     1       121       1      0.52   0.57   0.62   1.0
>  20    22     1       122       1      0.13   0.18   0.23   1.0
>  20    24     1       123       1      0.24   0.29   0.34   1.0
>  20    37     1       124       1      0.35   0.40   0.45   1.0
>  20    38     1       125       1      0.47   0.52   0.57   1.0
>  20    25     1       126       1      0.35   0.40   0.45   1.0
>  20    26     1       127       1      0.36   0.41   0.46   1.0
>  20    27     1       128       1      0.39   0.44   0.49   1.0
>  20    29     1       129       1      0.42   0.47   0.52   1.0
>  20    31     1       130       1      0.47   0.52   0.57   1.0
>  20    33     1       131       1      0.50   0.55   0.60   1.0
>  20    35     1       132       1      0.52   0.57   0.62   1.0
>  21    22     1       133       1      0.22   0.27   0.32   1.0
>  21    24     1       134       1      0.27   0.32   0.37   1.0
>  21    37     1       135       1      0.38   0.43   0.48   1.0
>  21    38     1       136       1      0.49   0.54   0.59   1.0
>  21    25     1       137       1      0.38   0.43   0.48   1.0
>  21    26     1       138       1      0.38   0.43   0.48   1.0
>  21    27     1       139       1      0.44   0.49   0.54   1.0
>  21    29     1       140       1      0.40   0.45   0.50   1.0
>  21    31     1       141       1      0.50   0.55   0.60   1.0
>  21    33     1       142       1      0.47   0.52   0.57   1.0
>  21    35     1       143       1      0.52   0.57   0.62   1.0
>  16    22     1       144       1      0.34   0.39   0.44   1.0
>  16    24     1       145       1      0.46   0.51   0.56   1.0
>  16    25     1       146       1      0.52   0.57   0.62   1.0
>  16    26     1       147       1      0.47   0.52   0.57   1.0
>  16    27     1       148       1      0.43   0.48   0.53   1.0
>  16    29     1       149       1      0.53   0.58   0.63   1.0
>  16    31     1       150       1      0.45   0.50   0.55   1.0
>  16    33     1       151       1      0.54   0.59   0.64   1.0
>  16    35     1       152       1      0.51   0.56   0.61   1.0
>  17    22     1       153       1      0.33   0.38   0.43   1.0
>  17    24     1       154       1      0.44   0.49   0.54   1.0
>  17    25     1       155       1      0.45   0.50   0.55   1.0
>  17    26     1       156       1      0.38   0.43   0.48   1.0
>  17    27     1       157       1      0.31   0.36   0.41   1.0
>  17    29     1       158       1      0.45   0.50   0.55   1.0
>  17    31     1       159       1      0.32   0.37   0.42   1.0
>  17    33     1       160       1      0.46   0.51   0.56   1.0
>  17    35     1       161       1      0.40   0.45   0.50   1.0
>  19    22     1       162       1      0.47   0.52   0.57   1.0
>  19    27     1       163       1      0.55   0.60   0.65   1.0
>  13    39     1       164       1      0.42   0.47   0.52   1.0
>  13    41     1       165       1      0.54   0.59   0.64   1.0
>  13    42     1       166       1      0.53   0.58   0.63   1.0
>  13    43     1       167       1      0.53   0.58   0.63   1.0
>  15    39     1       168       1      0.44   0.49   0.54   1.0
>  20    39     1       169       1      0.35   0.40   0.45   1.0
>  20    41     1       170       1      0.49   0.54   0.59   1.0
>  20    45     1       171       1      0.54   0.59   0.64   1.0
>  20    46     1       172       1      0.50   0.55   0.60   1.0
>  21    39     1       173       1      0.40   0.45   0.50   1.0
>  21    41     1       174       1      0.53   0.58   0.63   1.0
>  21    46     1       175       1      0.51   0.56   0.61   1.0
>  13   120     1       176       1      0.52   0.57   0.62   1.0
>  15   120     1       177       1      0.54   0.59   0.64   1.0
>  22    39     1       178       1      0.27   0.32   0.37   1.0
>  22    41     1       179       1      0.41   0.46   0.51   1.0
>  22    45     1       180       1      0.49   0.54   0.59   1.0
>  22    46     1       181       1      0.48   0.53   0.58   1.0
>  22    42     1       182       1      0.47   0.52   0.57   1.0
>  22    43     1       183       1      0.47   0.52   0.57   1.0
>  24    39     1       184       1      0.24   0.29   0.34   1.0
>  24    41     1       185       1      0.38   0.43   0.48   1.0
>  24    45     1       186       1      0.47   0.52   0.57   1.0
>  24    46     1       187       1      0.48   0.53   0.58   1.0
>  24    42     1       188       1      0.47   0.52   0.57   1.0
>  24    43     1       189       1      0.47   0.52   0.57   1.0
>  37    39     1       190       1      0.13   0.18   0.23   1.0
>  37    41     1       191       1      0.24   0.29   0.34   1.0
>  37    45     1       192       1      0.34   0.39   0.44   1.0
>  37    46     1       193       1      0.39   0.44   0.49   1.0
>  37    42     1       194       1      0.35   0.40   0.45   1.0
>  37    43     1       195       1      0.36   0.41   0.46   1.0
>  38    39     1       196       1      0.21   0.26   0.31   1.0
>  38    41     1       197       1      0.25   0.30   0.35   1.0
>  38    45     1       198       1      0.36   0.41   0.46   1.0
>  38    46     1       199       1      0.43   0.48   0.53   1.0
>  38    42     1       200       1      0.37   0.42   0.47   1.0
>  38    43     1       201       1      0.37   0.42   0.47   1.0
>  25    39     1       202       1      0.36   0.41   0.46   1.0
>  25    41     1       203       1      0.48   0.53   0.58   1.0
>  25    43     1       204       1      0.53   0.58   0.63   1.0
>  26    39     1       205       1      0.49   0.54   0.59   1.0
>  37    47     1       206       1      0.43   0.48   0.53   1.0
>  38    47     1       207       1      0.41   0.46   0.51   1.0
>  38    49     1       208       1      0.54   0.59   0.64   1.0
>  38    52     1       209       1      0.55   0.60   0.65   1.0
>  39    47     1       210       1      0.36   0.41   0.46   1.0
>  39    49     1       211       1      0.48   0.53   0.58   1.0
>  39    50     1       212       1      0.54   0.59   0.64   1.0
>  41    47     1       213       1      0.24   0.29   0.34   1.0
>  41    49     1       214       1      0.38   0.43   0.48   1.0
>  41    54     1       215       1      0.48   0.53   0.58   1.0
>  41    50     1       216       1      0.46   0.51   0.56   1.0
>  41    51     1       217       1      0.51   0.56   0.61   1.0
>  41    52     1       218       1      0.48   0.53   0.58   1.0
>  45    47     1       219       1      0.13   0.18   0.23   1.0
>  45    49     1       220       1      0.24   0.29   0.34   1.0
>  45    54     1       221       1      0.36   0.41   0.46   1.0
>  45    55     1       222       1      0.48   0.53   0.58   1.0
>  45    50     1       223       1      0.34   0.39   0.44   1.0
>  45    51     1       224       1      0.41   0.46   0.51   1.0
>  45    52     1       225       1      0.41   0.46   0.51   1.0
>  45    53     1       226       1      0.51   0.56   0.61   1.0
>  46    47     1       227       1      0.22   0.27   0.32   1.0
>  46    49     1       228       1      0.27   0.32   0.37   1.0
>  46    54     1       229       1      0.40   0.45   0.50   1.0
>  46    55     1       230       1      0.50   0.55   0.60   1.0
>  46    50     1       231       1      0.36   0.41   0.46   1.0
>  46    51     1       232       1      0.47   0.52   0.57   1.0
>  46    52     1       233       1      0.49   0.54   0.59   1.0
>  42    47     1       234       1      0.33   0.38   0.43   1.0
>  42    49     1       235       1      0.46   0.51   0.56   1.0
>  42    54     1       236       1      0.52   0.57   0.62   1.0
>  43    47     1       237       1      0.45   0.50   0.55   1.0
>  41    56     1       238       1      0.46   0.51   0.56   1.0
>  45    56     1       239       1      0.37   0.42   0.47   1.0
>  45    58     1       240       1      0.51   0.56   0.61   1.0
>  46    56     1       241       1      0.43   0.48   0.53   1.0
>  42    56     1       242       1      0.46   0.51   0.56   1.0
>  45    65     1       243       1      0.53   0.58   0.63   1.0
>  45    85     1       244       1      0.52   0.57   0.62   1.0
>  46    85     1       245       1      0.50   0.55   0.60   1.0
>  42    65     1       246       1      0.54   0.59   0.64   1.0
>  42    85     1       247       1      0.50   0.55   0.60   1.0
>  45    92     1       248       1      0.50   0.55   0.60   1.0
>  45    93     1       249       1      0.43   0.48   0.53   1.0
>  46    91     1       250       1      0.46   0.51   0.56   1.0
>  46    92     1       251       1      0.40   0.45   0.50   1.0
>  46    93     1       252       1      0.31   0.36   0.41   1.0
>  47    56     1       253       1      0.27   0.32   0.37   1.0
>  47    58     1       254       1      0.41   0.46   0.51   1.0
>  47    63     1       255       1      0.49   0.54   0.59   1.0
>  47    59     1       256       1      0.47   0.52   0.57   1.0
>  47    60     1       257       1      0.48   0.53   0.58   1.0
>  49    56     1       258       1      0.24   0.29   0.34   1.0
>  49    58     1       259       1      0.38   0.43   0.48   1.0
>  49    63     1       260       1      0.46   0.51   0.56   1.0
>  49    64     1       261       1      0.55   0.60   0.65   1.0
>  49    59     1       262       1      0.48   0.53   0.58   1.0
>  49    60     1       263       1      0.50   0.55   0.60   1.0
>  54    56     1       264       1      0.13   0.18   0.23   1.0
>  54    58     1       265       1      0.24   0.29   0.34   1.0
>  54    63     1       266       1      0.32   0.37   0.42   1.0
>  54    64     1       267       1      0.41   0.46   0.51   1.0
>  54    59     1       268       1      0.36   0.41   0.46   1.0
>  54    60     1       269       1      0.40   0.45   0.50   1.0
>  54    61     1       270       1      0.55   0.60   0.65   1.0
>  54    62     1       271       1      0.44   0.49   0.54   1.0
>  55    56     1       272       1      0.21   0.26   0.31   1.0
>  55    58     1       273       1      0.25   0.30   0.35   1.0
>  55    63     1       274       1      0.32   0.37   0.42   1.0
>  55    64     1       275       1      0.37   0.42   0.47   1.0
>  55    59     1       276       1      0.39   0.44   0.49   1.0
>  55    60     1       277       1      0.44   0.49   0.54   1.0
>  55    62     1       278       1      0.44   0.49   0.54   1.0
>  50    56     1       279       1      0.36   0.41   0.46   1.0
>  50    58     1       280       1      0.48   0.53   0.58   1.0
>  51    56     1       281       1      0.38   0.43   0.48   1.0
>  51    58     1       282       1      0.48   0.53   0.58   1.0
>  51    59     1       283       1      0.55   0.60   0.65   1.0
>  51    60     1       284       1      0.50   0.55   0.60   1.0
>  51    62     1       285       1      0.50   0.55   0.60   1.0
>  52    56     1       286       1      0.31   0.36   0.41   1.0
>  52    58     1       287       1      0.40   0.45   0.50   1.0
>  52    63     1       288       1      0.54   0.59   0.64   1.0
>  52    59     1       289       1      0.45   0.50   0.55   1.0
>  52    60     1       290       1      0.38   0.43   0.48   1.0
>  52    61     1       291       1      0.50   0.55   0.60   1.0
>  52    62     1       292       1      0.39   0.44   0.49   1.0
>  53    56     1       293       1      0.50   0.55   0.60   1.0
>  47    65     1       294       1      0.48   0.53   0.58   1.0
>  47    85     1       295       1      0.54   0.59   0.64   1.0
>  49    65     1       296       1      0.46   0.51   0.56   1.0
>  49    85     1       297       1      0.54   0.59   0.64   1.0
>  54    65     1       298       1      0.36   0.41   0.46   1.0
>  54    67     1       299       1      0.49   0.54   0.59   1.0
>  54    84     1       300       1      0.52   0.57   0.62   1.0
>  54    85     1       301       1      0.52   0.57   0.62   1.0
>  55    65     1       302       1      0.39   0.44   0.49   1.0
>  55    67     1       303       1      0.51   0.56   0.61   1.0
>  47    92     1       304       1      0.52   0.57   0.62   1.0
>  47    93     1       305       1      0.47   0.52   0.57   1.0
>  49    91     1       306       1      0.52   0.57   0.62   1.0
>  49    92     1       307       1      0.43   0.48   0.53   1.0
>  49    93     1       308       1      0.41   0.46   0.51   1.0
>  54    92     1       309       1      0.48   0.53   0.58   1.0
>  54    93     1       310       1      0.51   0.56   0.61   1.0
>  55    92     1       311       1      0.51   0.56   0.61   1.0
>  50    92     1       312       1      0.49   0.54   0.59   1.0
>  50    93     1       313       1      0.46   0.51   0.56   1.0
>  56    65     1       314       1      0.28   0.33   0.38   1.0
>  56    67     1       315       1      0.42   0.47   0.52   1.0
>  56    84     1       316       1      0.47   0.52   0.57   1.0
>  56    85     1       317       1      0.48   0.53   0.58   1.0
>  56    68     1       318       1      0.52   0.57   0.62   1.0
>  56    69     1       319       1      0.54   0.59   0.64   1.0
>  56    70     1       320       1      0.52   0.57   0.62   1.0
>  58    65     1       321       1      0.24   0.29   0.34   1.0
>  58    67     1       322       1      0.38   0.43   0.48   1.0
>  58    84     1       323       1      0.48   0.53   0.58   1.0
>  58    85     1       324       1      0.52   0.57   0.62   1.0
>  58    68     1       325       1      0.46   0.51   0.56   1.0
>  58    69     1       326       1      0.46   0.51   0.56   1.0
>  58    70     1       327       1      0.42   0.47   0.52   1.0
>  58    72     1       328       1      0.54   0.59   0.64   1.0
>  58    73     1       329       1      0.49   0.54   0.59   1.0
>  63    65     1       330       1      0.13   0.18   0.23   1.0
>  63    67     1       331       1      0.24   0.29   0.34   1.0
>  63    84     1       332       1      0.36   0.41   0.46   1.0
>  63    85     1       333       1      0.42   0.47   0.52   1.0
>  63    68     1       334       1      0.33   0.38   0.43   1.0
>  63    69     1       335       1      0.34   0.39   0.44   1.0
>  63    70     1       336       1      0.35   0.40   0.45   1.0
>  63    72     1       337       1      0.42   0.47   0.52   1.0
>  63    73     1       338       1      0.43   0.48   0.53   1.0
>  63    75     1       339       1      0.47   0.52   0.57   1.0
>  63    76     1       340       1      0.50   0.55   0.60   1.0
>  64    65     1       341       1      0.22   0.27   0.32   1.0
>  64    67     1       342       1      0.27   0.32   0.37   1.0
>  64    84     1       343       1      0.40   0.45   0.50   1.0
>  64    85     1       344       1      0.49   0.54   0.59   1.0
>  64    68     1       345       1      0.35   0.40   0.45   1.0
>  64    69     1       346       1      0.33   0.38   0.43   1.0
>  64    70     1       347       1      0.36   0.41   0.46   1.0
>  64    72     1       348       1      0.37   0.42   0.47   1.0
>  64    73     1       349       1      0.41   0.46   0.51   1.0
>  64    75     1       350       1      0.42   0.47   0.52   1.0
>  64    76     1       351       1      0.44   0.49   0.54   1.0
>  64    78     1       352       1      0.51   0.56   0.61   1.0
>  64    80     1       353       1      0.52   0.57   0.62   1.0
>  59    65     1       354       1      0.31   0.36   0.41   1.0
>  59    67     1       355       1      0.45   0.50   0.55   1.0
>  59    68     1       356       1      0.48   0.53   0.58   1.0
>  59    69     1       357       1      0.44   0.49   0.54   1.0
>  59    70     1       358       1      0.37   0.42   0.47   1.0
>  59    72     1       359       1      0.54   0.59   0.64   1.0
>  59    73     1       360       1      0.43   0.48   0.53   1.0
>  59    75     1       361       1      0.52   0.57   0.62   1.0
>  60    65     1       362       1      0.46   0.51   0.56   1.0
>  60    70     1       363       1      0.50   0.55   0.60   1.0
>  60    73     1       364       1      0.54   0.59   0.64   1.0
>  61    65     1       365       1      0.55   0.60   0.65   1.0
>  61    70     1       366       1      0.51   0.56   0.61   1.0
>  61    73     1       367       1      0.54   0.59   0.64   1.0
>  62    65     1       368       1      0.54   0.59   0.64   1.0
>  63    86     1       369       1      0.44   0.49   0.54   1.0
>  64    86     1       370       1      0.46   0.51   0.56   1.0
>  65    86     1       371       1      0.35   0.40   0.45   1.0
>  65    88     1       372       1      0.48   0.53   0.58   1.0
>  65    90     1       373       1      0.52   0.57   0.62   1.0
>  65    91     1       374       1      0.55   0.60   0.65   1.0
>  67    86     1       375       1      0.24   0.29   0.34   1.0
>  67    88     1       376       1      0.38   0.43   0.48   1.0
>  67    97     1       377       1      0.47   0.52   0.57   1.0
>  67    98     1       378       1      0.53   0.58   0.63   1.0
>  67    89     1       379       1      0.48   0.53   0.58   1.0
>  67    90     1       380       1      0.48   0.53   0.58   1.0
>  67    91     1       381       1      0.53   0.58   0.63   1.0
>  84    86     1       382       1      0.13   0.18   0.23   1.0
>  84    88     1       383       1      0.24   0.29   0.34   1.0
>  84    97     1       384       1      0.34   0.39   0.44   1.0
>  84    98     1       385       1      0.42   0.47   0.52   1.0
>  84    89     1       386       1      0.35   0.40   0.45   1.0
>  84    90     1       387       1      0.38   0.43   0.48   1.0
>  84    91     1       388       1      0.41   0.46   0.51   1.0
>  84    92     1       389       1      0.50   0.55   0.60   1.0
>  85    86     1       390       1      0.21   0.26   0.31   1.0
>  85    88     1       391       1      0.25   0.30   0.35   1.0
>  85    97     1       392       1      0.35   0.40   0.45   1.0
>  85    98     1       393       1      0.46   0.51   0.56   1.0
>  85    89     1       394       1      0.38   0.43   0.48   1.0
>  85    90     1       395       1      0.39   0.44   0.49   1.0
>  85    91     1       396       1      0.38   0.43   0.48   1.0
>  85    92     1       397       1      0.48   0.53   0.58   1.0
>  85    93     1       398       1      0.53   0.58   0.63   1.0
>  68    86     1       399       1      0.33   0.38   0.43   1.0
>  68    88     1       400       1      0.46   0.51   0.56   1.0
>  68    97     1       401       1      0.50   0.55   0.60   1.0
>  69    86     1       402       1      0.46   0.51   0.56   1.0
>  72    86     1       403       1      0.53   0.58   0.63   1.0
>  76    86     1       404       1      0.52   0.57   0.62   1.0
>  67    99     1       405       1      0.51   0.56   0.61   1.0
>  84    99     1       406       1      0.38   0.43   0.48   1.0
>  84   101     1       407       1      0.51   0.56   0.61   1.0
>  84   103     1       408       1      0.51   0.56   0.61   1.0
>  85    99     1       409       1      0.36   0.41   0.46   1.0
>  85   101     1       410       1      0.50   0.55   0.60   1.0
>  85   102     1       411       1      0.53   0.58   0.63   1.0
>  85   103     1       412       1      0.50   0.55   0.60   1.0
>  68    99     1       413       1      0.52   0.57   0.62   1.0
>  68   103     1       414       1      0.50   0.55   0.60   1.0
>  68   105     1       415       1      0.53   0.58   0.63   1.0
>  85   123     1       416       1      0.55   0.60   0.65   1.0
>  86    99     1       417       1      0.33   0.38   0.43   1.0
>  86   101     1       418       1      0.46   0.51   0.56   1.0
>  86   102     1       419       1      0.53   0.58   0.63   1.0
>  86   103     1       420       1      0.51   0.56   0.61   1.0
>  86   105     1       421       1      0.54   0.59   0.64   1.0
>  88    99     1       422       1      0.24   0.29   0.34   1.0
>  88   101     1       423       1      0.38   0.43   0.48   1.0
>  88   106     1       424       1      0.46   0.51   0.56   1.0
>  88   107     1       425       1      0.53   0.58   0.63   1.0
>  88   102     1       426       1      0.48   0.53   0.58   1.0
>  88   103     1       427       1      0.50   0.55   0.60   1.0
>  88   105     1       428       1      0.55   0.60   0.65   1.0
>  97    99     1       429       1      0.13   0.18   0.23   1.0
>  97   101     1       430       1      0.24   0.29   0.34   1.0
>  97   106     1       431       1      0.33   0.38   0.43   1.0
>  97   107     1       432       1      0.39   0.44   0.49   1.0
>  97   102     1       433       1      0.36   0.41   0.46   1.0
>  97   103     1       434       1      0.40   0.45   0.50   1.0
>  97   104     1       435       1      0.54   0.59   0.64   1.0
>  97   105     1       436       1      0.43   0.48   0.53   1.0
>  98    99     1       437       1      0.22   0.27   0.32   1.0
>  98   101     1       438       1      0.27   0.32   0.37   1.0
>  98   106     1       439       1      0.35   0.40   0.45   1.0
>  98   107     1       440       1      0.38   0.43   0.48   1.0
>  98   102     1       441       1      0.40   0.45   0.50   1.0
>  98   103     1       442       1      0.44   0.49   0.54   1.0
>  98   105     1       443       1      0.43   0.48   0.53   1.0
>  89    99     1       444       1      0.36   0.41   0.46   1.0
>  89   101     1       445       1      0.48   0.53   0.58   1.0
>  89   106     1       446       1      0.53   0.58   0.63   1.0
>  90    99     1       447       1      0.49   0.54   0.59   1.0
>  91    99     1       448       1      0.51   0.56   0.61   1.0
>  88   108     1       449       1      0.51   0.56   0.61   1.0
>  97   108     1       450       1      0.40   0.45   0.50   1.0
>  97   110     1       451       1      0.52   0.57   0.62   1.0
>  97   115     1       452       1      0.52   0.57   0.62   1.0
>  98   108     1       453       1      0.45   0.50   0.55   1.0
>  86   123     1       454       1      0.52   0.57   0.62   1.0
>  88   122     1       455       1      0.50   0.55   0.60   1.0
>  88   123     1       456       1      0.38   0.43   0.48   1.0
>  97   117     1       457       1      0.54   0.59   0.64   1.0
>  97   122     1       458       1      0.51   0.56   0.61   1.0
>  97   123     1       459       1      0.39   0.44   0.49   1.0
>  98   123     1       460       1      0.44   0.49   0.54   1.0
>  89   122     1       461       1      0.46   0.51   0.56   1.0
>  89   123     1       462       1      0.34   0.39   0.44   1.0
>  90   122     1       463       1      0.50   0.55   0.60   1.0
>  90   123     1       464       1      0.40   0.45   0.50   1.0
>  91   122     1       465       1      0.45   0.50   0.55   1.0
>  91   123     1       466       1      0.36   0.41   0.46   1.0
>  91   120     1       467       1      0.55   0.60   0.65   1.0
>  92   123     1       468       1      0.48   0.53   0.58   1.0
>  93   123     1       469       1      0.52   0.57   0.62   1.0
>  88   126     1       470       1      0.54   0.59   0.64   1.0
>  88   132     1       471       1      0.53   0.58   0.63   1.0
>  89   124     1       472       1      0.49   0.54   0.59   1.0
>  89   126     1       473       1      0.43   0.48   0.53   1.0
>  89   132     1       474       1      0.41   0.46   0.51   1.0
>  89   133     1       475       1      0.46   0.51   0.56   1.0
>  89   127     1       476       1      0.55   0.60   0.65   1.0
>  90   124     1       477       1      0.53   0.58   0.63   1.0
>  90   126     1       478       1      0.44   0.49   0.54   1.0
>  90   132     1       479       1      0.37   0.42   0.47   1.0
>  90   133     1       480       1      0.41   0.46   0.51   1.0
>  91   124     1       481       1      0.48   0.53   0.58   1.0
>  91   126     1       482       1      0.43   0.48   0.53   1.0
>  91   132     1       483       1      0.33   0.38   0.43   1.0
>  91   133     1       484       1      0.32   0.37   0.42   1.0
>  92   126     1       485       1      0.51   0.56   0.61   1.0
>  92   132     1       486       1      0.38   0.43   0.48   1.0
>  92   133     1       487       1      0.34   0.39   0.44   1.0
>  93   132     1       488       1      0.42   0.47   0.52   1.0
>  93   133     1       489       1      0.34   0.39   0.44   1.0
>  88   134     1       490       1      0.54   0.59   0.64   1.0
>  88   137     1       491       1      0.53   0.58   0.63   1.0
>  89   134     1       492       1      0.40   0.45   0.50   1.0
>  89   136     1       493       1      0.45   0.50   0.55   1.0
>  89   137     1       494       1      0.41   0.46   0.51   1.0
>  89   138     1       495       1      0.45   0.50   0.55   1.0
>  89   139     1       496       1      0.49   0.54   0.59   1.0
>  89   140     1       497       1      0.49   0.54   0.59   1.0
>  90   134     1       498       1      0.33   0.38   0.43   1.0
>  90   136     1       499       1      0.34   0.39   0.44   1.0
>  90   143     1       500       1      0.49   0.54   0.59   1.0
>  90   137     1       501       1      0.28   0.33   0.38   1.0
>  90   138     1       502       1      0.34   0.39   0.44   1.0
>  90   139     1       503       1      0.41   0.46   0.51   1.0
>  90   140     1       504       1      0.39   0.44   0.49   1.0
>  91   134     1       505       1      0.33   0.38   0.43   1.0
>  91   136     1       506       1      0.32   0.37   0.42   1.0
>  91   143     1       507       1      0.47   0.52   0.57   1.0
>  91   137     1       508       1      0.30   0.35   0.40   1.0
>  91   138     1       509       1      0.42   0.47   0.52   1.0
>  91   139     1       510       1      0.49   0.54   0.59   1.0
>  91   140     1       511       1      0.48   0.53   0.58   1.0
>  92   134     1       512       1      0.35   0.40   0.45   1.0
>  92   136     1       513       1      0.27   0.32   0.37   1.0
>  92   143     1       514       1      0.40   0.45   0.50   1.0
>  92   137     1       515       1      0.25   0.30   0.35   1.0
>  92   138     1       516       1      0.39   0.44   0.49   1.0
>  92   139     1       517       1      0.48   0.53   0.58   1.0
>  92   140     1       518       1      0.45   0.50   0.55   1.0
>  92   140     1       519       1      0.51   0.56   0.61   1.0
>  93   134     1       520       1      0.43   0.48   0.53   1.0
>  93   136     1       521       1      0.35   0.40   0.45   1.0
>  93   143     1       522       1      0.45   0.50   0.55   1.0
>  93   137     1       523       1      0.37   0.42   0.47   1.0
>  93   138     1       524       1      0.52   0.57   0.62   1.0
>  99   108     1       525       1      0.30   0.35   0.40   1.0
>  99   110     1       526       1      0.43   0.48   0.53   1.0
>  99   115     1       527       1      0.46   0.51   0.56   1.0
>  99   116     1       528       1      0.52   0.57   0.62   1.0
>  99   111     1       529       1      0.53   0.58   0.63   1.0
>  101  108     1       530       1      0.24   0.29   0.34   1.0
>  101  110     1       531       1      0.38   0.43   0.48   1.0
>  101  115     1       532       1      0.45   0.50   0.55   1.0
>  101  116     1       533       1      0.50   0.55   0.60   1.0
>  101  111     1       534       1      0.49   0.54   0.59   1.0
>  101  112     1       535       1      0.52   0.57   0.62   1.0
>  106  108     1       536       1      0.13   0.18   0.23   1.0
>  106  110     1       537       1      0.24   0.29   0.34   1.0
>  106  115     1       538       1      0.31   0.36   0.41   1.0
>  106  116     1       539       1      0.36   0.41   0.46   1.0
>  106  111     1       540       1      0.37   0.42   0.47   1.0
>  106  112     1       541       1      0.42   0.47   0.52   1.0
>  106  114     1       542       1      0.46   0.51   0.56   1.0
>  107  108     1       543       1      0.21   0.26   0.31   1.0
>  107  110     1       544       1      0.25   0.30   0.35   1.0
>  107  115     1       545       1      0.30   0.35   0.40   1.0
>  107  116     1       546       1      0.31   0.36   0.41   1.0
>  107  111     1       547       1      0.40   0.45   0.50   1.0
>  107  112     1       548       1      0.46   0.51   0.56   1.0
>  107  114     1       549       1      0.47   0.52   0.57   1.0
>  102  108     1       550       1      0.29   0.34   0.39   1.0
>  102  110     1       551       1      0.43   0.48   0.53   1.0
>  102  115     1       552       1      0.53   0.58   0.63   1.0
>  102  111     1       553       1      0.49   0.54   0.59   1.0
>  102  112     1       554       1      0.48   0.53   0.58   1.0
>  102  114     1       555       1      0.54   0.59   0.64   1.0
>  103  108     1       556       1      0.44   0.49   0.54   1.0
>  104  108     1       557       1      0.52   0.57   0.62   1.0
>  105  108     1       558       1      0.52   0.57   0.62   1.0
>  99   117     1       559       1      0.48   0.53   0.58   1.0
>  99   122     1       560       1      0.51   0.56   0.61   1.0
>  99   123     1       561       1      0.41   0.46   0.51   1.0
>  99   121     1       562       1      0.49   0.54   0.59   1.0
>  101  117     1       563       1      0.50   0.55   0.60   1.0
>  101  123     1       564       1      0.49   0.54   0.59   1.0
>  101  121     1       565       1      0.52   0.57   0.62   1.0
>  106  117     1       566       1      0.39   0.44   0.49   1.0
>  106  118     1       567       1      0.51   0.56   0.61   1.0
>  106  122     1       568       1      0.49   0.54   0.59   1.0
>  106  123     1       569       1      0.44   0.49   0.54   1.0
>  106  121     1       570       1      0.44   0.49   0.54   1.0
>  107  117     1       571       1      0.41   0.46   0.51   1.0
>  107  118     1       572       1      0.51   0.56   0.61   1.0
>  107  122     1       573       1      0.50   0.55   0.60   1.0
>  107  123     1       574       1      0.46   0.51   0.56   1.0
>  107  121     1       575       1      0.49   0.54   0.59   1.0
>  108  117     1       576       1      0.31   0.36   0.41   1.0
>  108  118     1       577       1      0.44   0.49   0.54   1.0
>  108  122     1       578       1      0.46   0.51   0.56   1.0
>  108  123     1       579       1      0.43   0.48   0.53   1.0
>  108  119     1       580       1      0.52   0.57   0.62   1.0
>  108  120     1       581       1      0.46   0.51   0.56   1.0
>  108  121     1       582       1      0.33   0.38   0.43   1.0
>  110  117     1       583       1      0.24   0.29   0.34   1.0
>  110  118     1       584       1      0.38   0.43   0.48   1.0
>  110  122     1       585       1      0.44   0.49   0.54   1.0
>  110  123     1       586       1      0.45   0.50   0.55   1.0
>  110  119     1       587       1      0.48   0.53   0.58   1.0
>  110  120     1       588       1      0.44   0.49   0.54   1.0
>  110  121     1       589       1      0.30   0.35   0.40   1.0
>  115  117     1       590       1      0.13   0.18   0.23   1.0
>  115  118     1       591       1      0.24   0.29   0.34   1.0
>  115  122     1       592       1      0.31   0.36   0.41   1.0
>  115  123     1       593       1      0.34   0.39   0.44   1.0
>  115  119     1       594       1      0.36   0.41   0.46   1.0
>  115  120     1       595       1      0.36   0.41   0.46   1.0
>  115  121     1       596       1      0.26   0.31   0.36   1.0
>  116  117     1       597       1      0.22   0.27   0.32   1.0
>  116  118     1       598       1      0.27   0.32   0.37   1.0
>  116  122     1       599       1      0.30   0.35   0.40   1.0
>  116  123     1       600       1      0.35   0.40   0.45   1.0
>  116  119     1       601       1      0.41   0.46   0.51   1.0
>  116  120     1       602       1      0.45   0.50   0.55   1.0
>  116  121     1       603       1      0.37   0.42   0.47   1.0
>  111  117     1       604       1      0.28   0.33   0.38   1.0
>  111  118     1       605       1      0.42   0.47   0.52   1.0
>  111  122     1       606       1      0.52   0.57   0.62   1.0
>  111  123     1       607       1      0.54   0.59   0.64   1.0
>  111  119     1       608       1      0.48   0.53   0.58   1.0
>  111  120     1       609       1      0.42   0.47   0.52   1.0
>  111  121     1       610       1      0.27   0.32   0.37   1.0
>  112  117     1       611       1      0.43   0.48   0.53   1.0
>  112  120     1       612       1      0.55   0.60   0.65   1.0
>  112  121     1       613       1      0.40   0.45   0.50   1.0
>  113  117     1       614       1      0.51   0.56   0.61   1.0
>  113  121     1       615       1      0.45   0.50   0.55   1.0
>  114  117     1       616       1      0.52   0.57   0.62   1.0
>  114  121     1       617       1      0.52   0.57   0.62   1.0
>  115  124     1       618       1      0.41   0.46   0.51   1.0
>  115  126     1       619       1      0.51   0.56   0.61   1.0
>  116  124     1       620       1      0.37   0.42   0.47   1.0
>  116  126     1       621       1      0.47   0.52   0.57   1.0
>  116  127     1       622       1      0.54   0.59   0.64   1.0
>  116  128     1       623       1      0.50   0.55   0.60   1.0
>  117  124     1       624       1      0.36   0.41   0.46   1.0
>  117  126     1       625       1      0.48   0.53   0.58   1.0
>  117  133     1       626       1      0.53   0.58   0.63   1.0
>  118  124     1       627       1      0.24   0.29   0.34   1.0
>  118  126     1       628       1      0.38   0.43   0.48   1.0
>  118  132     1       629       1      0.45   0.50   0.55   1.0
>  118  133     1       630       1      0.42   0.47   0.52   1.0
>  118  127     1       631       1      0.49   0.54   0.59   1.0
>  118  128     1       632       1      0.51   0.56   0.61   1.0
>  122  124     1       633       1      0.13   0.18   0.23   1.0
>  122  126     1       634       1      0.24   0.29   0.34   1.0
>  122  132     1       635       1      0.31   0.36   0.41   1.0
>  122  133     1       636       1      0.31   0.36   0.41   1.0
>  122  127     1       637       1      0.37   0.42   0.47   1.0
>  122  128     1       638       1      0.41   0.46   0.51   1.0
>  123  124     1       639       1      0.21   0.26   0.31   1.0
>  123  126     1       640       1      0.25   0.30   0.35   1.0
>  123  132     1       641       1      0.30   0.35   0.40   1.0
>  123  133     1       642       1      0.32   0.37   0.42   1.0
>  123  127     1       643       1      0.40   0.45   0.50   1.0
>  123  128     1       644       1      0.45   0.50   0.55   1.0
>  119  124     1       645       1      0.33   0.38   0.43   1.0
>  119  126     1       646       1      0.46   0.51   0.56   1.0
>  119  132     1       647       1      0.48   0.53   0.58   1.0
>  119  133     1       648       1      0.42   0.47   0.52   1.0
>  120  124     1       649       1      0.43   0.48   0.53   1.0
>  120  126     1       650       1      0.54   0.59   0.64   1.0
>  120  133     1       651       1      0.48   0.53   0.58   1.0
>  121  124     1       652       1      0.47   0.52   0.57   1.0
>  122  134     1       653       1      0.43   0.48   0.53   1.0
>  122  136     1       654       1      0.54   0.59   0.64   1.0
>  123  134     1       655       1      0.40   0.45   0.50   1.0
>  123  136     1       656       1      0.50   0.55   0.60   1.0
>  124  134     1       657       1      0.37   0.42   0.47   1.0
>  124  136     1       658       1      0.49   0.54   0.59   1.0
>  126  134     1       659       1      0.24   0.29   0.34   1.0
>  126  136     1       660       1      0.38   0.43   0.48   1.0
>  126  143     1       661       1      0.46   0.51   0.56   1.0
>  126  137     1       662       1      0.48   0.53   0.58   1.0
>  126  138     1       663       1      0.52   0.57   0.62   1.0
>  126  139     1       664       1      0.47   0.52   0.57   1.0
>  126  139     1       665       1      0.45   0.50   0.55   1.0
>  132  134     1       666       1      0.13   0.18   0.23   1.0
>  132  136     1       667       1      0.24   0.29   0.34   1.0
>  132  143     1       668       1      0.34   0.39   0.44   1.0
>  132  137     1       669       1      0.36   0.41   0.46   1.0
>  132  138     1       670       1      0.43   0.48   0.53   1.0
>  132  139     1       671       1      0.41   0.46   0.51   1.0
>  132  140     1       672       1      0.55   0.60   0.65   1.0
>  132  140     1       673       1      0.35   0.40   0.45   1.0
>  133  134     1       674       1      0.22   0.27   0.32   1.0
>  133  136     1       675       1      0.27   0.32   0.37   1.0
>  133  143     1       676       1      0.36   0.41   0.46   1.0
>  133  137     1       677       1      0.39   0.44   0.49   1.0
>  133  138     1       678       1      0.49   0.54   0.59   1.0
>  133  139     1       679       1      0.49   0.54   0.59   1.0
>  133  139     1       680       1      0.40   0.45   0.50   1.0
>  127  134     1       681       1      0.30   0.35   0.40   1.0
>  127  136     1       682       1      0.43   0.48   0.53   1.0
>  127  143     1       683       1      0.47   0.52   0.57   1.0
>  127  137     1       684       1      0.54   0.59   0.64   1.0
>  127  138     1       685       1      0.55   0.60   0.65   1.0
>  127  139     1       686       1      0.47   0.52   0.57   1.0
>  127  139     1       687       1      0.41   0.46   0.51   1.0
>  128  134     1       688       1      0.44   0.49   0.54   1.0
>  128  134     1       689       1      0.55   0.60   0.65   1.0
>  129  134     1       690       1      0.53   0.58   0.63   1.0
>  130  134     1       691       1      0.55   0.60   0.65   1.0
>  130  134     1       692       1      0.54   0.59   0.64   1.0
>
>>From the mailing list archives, it seems that the distance I want to
> restrain the atoms to should be in the low column while the up1 and up2
> values are being arbitrarily assigned. I have run several simulations with
> different up1 and up2 values and in this case, up1 is +0.05 and up2 +0.10.
> However, none of the simulations have been able to change the conformation
> of the peptide fragment to the desired form. So, it seems that my distance
> restraints aren't working properly.
>
> I'm using the GROMOS force field and the spc water model. I'm also running
> the parallelized version of mdrun.
>
> Does anyone have any suggestions/comments?
>
>
> Maria
>
>
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
>
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
>

_______________________________________________
gmx-users mailing list    gmx-users at gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-request at gromacs.org.