[gmx-users] Freeze groups

[karamyog singh]

Dear Users,

 I have molecule types Ions and Sol in my system. Sol has 124 OX atoms with
residue name MY. Ions has 1 C atom with res name DP. My index file [ Ions ]
1 and [ Sol ] 2 to 125.
I use user defined potentials for Ions and Sol. I write energygrps = Ions
Sol and energygrp_table = Ions in my .mdp file. I am trying to freeze Sol
using freeze groups. Its a NVE simulation. I am not using constraints. I am
not using energygrp_excl. I am using 2 table files table.xvg and
table_Ions.xvg.

 I give the system an initial velocity at a temp of 90 K. Sol should not
move and it doesnt. However in my case Ions is not moving too.

 Any clue why is this happening? Have I used wrong group names in any of the
files? Could something be wrong with my potential table files? Any sort of
help is welcome.

 Thanks in advance.

 Karamyog Singh,
 Undergraduate student,
 IIT Kharagpur,
 India.

 My out.gro file looks like this:


What is wrong
  125
    1DP       C    1  12.000  12.000   6.000
    2MY      OX    2   0.000   0.000   6.000
    3MY      OX    3   0.000   0.000  12.000
    4MY      OX    4   0.000   0.000  18.000
    5MY      OX    5   0.000   0.000  24.000
    6MY      OX    6   0.000   6.000   0.000
    7MY      OX    7   0.000   6.000   6.000
    8MY      OX    8   0.000   6.000  12.000
    9MY      OX    9   0.000   6.000  18.000
...............................


 My index.ndx file is like this:

[ Ions ]
   1

[ Sol ]
   2    3    4    5    6    7    8    9   10   11   12   13   14   15   16
  17   18   19   20   21   22   23   24   25   26   27   28   29   30   31
  32   33   34   35   36   37   38   39   40   41   42   43   44   45   46
  47   48   49   50   51   52   53   54   55   56   57   58   59   60   61
  62   63   64   65   66   67   68   69   70   71   72   73   74   75   76
  77   78   79   80   81   82   83   84   85   86   87   88   89   90   91
  92   93   94   95   96   97   98   99  100  101  102  103  104  105  106
 107  108  109  110  111  112  113  114  115  116  117  118  119  120  121
 122  123  124  125
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