[gmx-users] about *.gro file

[Jinzhi Tan]

Hi, all
Followings is a gro file. I wonder if it contains both coordinate and rate.The last three columns are the rates of every atom? Thank you in advance.

    1ILE      N    1   3.902   7.784   2.945  0.0285 -0.1331 -0.5920
    1ILE     H1    2   3.914   7.858   3.011  0.6233 -0.6986 -0.0471
    1ILE     H2    3   3.992   7.740   2.942 -0.1596 -0.7618  1.4102
    1ILE     H3    4   3.867   7.823   2.860  2.0179 -0.0284 -1.4129
    1ILE     CA    5   3.805   7.690   2.998 -0.0846 -0.0759  0.0802
    1ILE     CB    6   3.666   7.754   3.021  0.2343  0.3385  0.0949
    1ILE    CG1    7   3.682   7.845   3.138  0.4865 -0.8259 -0.3216
    1ILE    CG2    8   3.569   7.649   3.071 -0.4884 -0.2125  0.7967
    1ILE     CD    9   3.576   7.953   3.174  0.3466  0.0028 -0.4356
    1ILE      C   10   3.802   7.575   2.895  0.0377  0.3137  0.2837
    1ILE      O   11   3.808   7.596   2.772 -0.4854  0.2026  0.2354
    2CYS2     N   12   3.787   7.459   2.953  0.3964  0.7052  0.2534
    2CYS2     H   13   3.783   7.446   3.052 -0.0887 -2.7001 -0.1116
    2CYS2    CA   14   3.775   7.328   2.881 -0.4855 -0.0882 -0.5317
    2CYS2    CB   15   3.831   7.224   2.977  0.0155 -0.1417  0.2037
    2CYS2    SG   16   3.795   7.052   2.923 -0.0260  0.5035 -0.4432
    2CYS2     C   17   3.630   7.312   2.847  0.3666  0.3781 -0.7013
    2CYS2     O   18   3.556   7.233   2.906  0.0860 -0.6330  0.3759
    3ALA      N   19   3.617   7.342   2.720 -0.3998  0.4861  0.3912
    3ALA      H   20   3.696   7.365   2.663 -0.7076 -3.0709 -1.8373
    3ALA     CA   21   3.492   7.325   2.640 -0.0529  0.0491 -0.1656
    3ALA     CB   22   3.460   7.175   2.638 -1.3260  0.2777  0.3217
    3ALA      C   23   3.364   7.406   2.676 -0.0430 -0.1879  1.0162
    3ALA      O   24   3.296   7.388   2.778  0.2876 -0.2435  0.1960
   
Jinzhi 


E-mail:jztan at mail.shcnc.ac.cn 
       tanjinzhi at hotmail.com
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