[gmx-users] tfe.gro

[ABEL Stephane 175950]

Hi Hengameh
 
Below, my TFE.gro (with the atom names for CHARMM Cgenff) i used it previously for md. You can easely translated in others ff you use
 
9
    1TFE     O1    1   0.397   1.386   1.484  0.4892 -0.3653 -0.3242
    1TFE    HO1    2   0.446   1.346   1.557  0.8382 -0.5070 -0.6322
    1TFE    H11    3   0.334   1.332   1.295  1.2033 -0.8553 -0.5343
    1TFE    H12    4   0.436   1.209   1.380  2.6521  2.1877  0.2597
    1TFE     C1    5   0.355   1.285   1.393  0.0000 -0.4118 -0.0512
    1TFE    F21    6   0.186   1.128   1.352  0.1711 -0.0500  0.0270
    1TFE    F22    7   0.117   1.302   1.447 -0.1931  0.5088 -0.2066
    1TFE    F23    8   0.235   1.159   1.557  0.0214  0.0727 -0.2415
    1TFE     C2    9   0.224   1.222   1.439 -0.3522  0.2823 -0.0958
 
and the TFE.pdb file used to obtain the gro file above
 
ATOM      1  O1   TFE     1      1.9123 -0.2235  0.0000
ATOM      2  HO1  TFE     1      2.7589  0.2000  0.0000
ATOM      3  H11  TFE     1      0.9282  1.3623 -0.8827
ATOM      4  H12  TFE     1      0.9282  1.3623  0.8827
ATOM      5  C1   TFE     1     -0.4189  0.0062 -0.0000
ATOM      6  F21  TFE     1     -1.4055  0.8930 -0.0000
ATOM      7  F22  TFE     1     -0.5650 -0.7556 -1.0660
ATOM      8  F23  TFE     1     -0.5650 -0.7556  1.0660
ATOM      9  C2   TFE     1      0.9031  0.7318 -0.0000 
 
Hope it helps
 
Stefane
 

 
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