[gmx-users] tfe.gro

[hengame fallah]

Thank you very much ABEL Stephane.

On Tue, Nov 30, 2010 at 3:28 PM, ABEL Stephane 175950
<Stephane.ABEL at cea.fr>wrote:

> 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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-- 
Hengameh Fallah
M.Sc. Computational Chemistry
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