[gmx-users] perfluorohexane pdb

[ABEL Stephane 175950]

Re hi Marcelo,
 
Below the perfluorohexane molecule in the pdb format construct with the Discovery Studio Visualizer v2.5
 
REMARK   Accelrys Discovery Studio PDB file
REMARK   Created:  Mon Jan 10 20:52:13 Paris, Madrid 2011
HETATM    1  C1          0     -11.336  -0.581   0.212  1.00  0.00           C  
HETATM    2  C2          0     -10.035  -0.174  -0.542  1.00  0.00           C  
HETATM    3  C3          0      -8.771  -0.197   0.410  1.00  0.00           C  
HETATM    4  C4          0      -7.458   0.219  -0.369  1.00  0.00           C  
HETATM    5  C5          0      -6.194   0.196   0.583  1.00  0.00           C  
HETATM    6  C6          0      -4.893   0.603  -0.171  1.00  0.00           C  
HETATM    7  F7          0     -11.590   0.293   1.248  1.00  0.00           F  
HETATM    8  F8          0     -11.226  -1.862   0.712  1.00  0.00           F  
HETATM    9  F9          0     -12.391  -0.539  -0.675  1.00  0.00           F  
HETATM   10  F10         0     -10.216   1.097  -1.046  1.00  0.00           F  
HETATM   11  F11         0      -9.852  -1.059  -1.582  1.00  0.00           F  
HETATM   12  F12         0      -8.977   0.685   1.449  1.00  0.00           F  
HETATM   13  F13         0      -8.613  -1.470   0.913  1.00  0.00           F  
HETATM   14  F14         0      -7.617   1.493  -0.871  1.00  0.00           F  
HETATM   15  F15         0      -7.252  -0.663  -1.408  1.00  0.00           F  
HETATM   16  F16         0      -6.377   1.082   1.623  1.00  0.00           F  
HETATM   17  F17         0      -6.013  -1.074   1.087  1.00  0.00           F  
HETATM   18  F18         0      -5.004   1.884  -0.671  1.00  0.00           F  
HETATM   19  F19         0      -4.639  -0.271  -1.207  1.00  0.00           F  
HETATM   20  F20         0      -3.839   0.561   0.716  1.00  0.00           F  
END
 
The structure needs some changes (atom names ?) and minimization steps to relax the structure. 
 
hope this helps 
 
Stephane