[gmx-users] Fatal error pdb

[Poncho Arvayo Zatarain]

Hello: I'm trying to simulate an halothane molecule in water. I download the halothane at pubchem and converted to pdb format using 


	
	
	
	


	
	
	
	open babel 2.3.2 but when i use pdb2gmx and select OPLS/AA forcefield it appears: Fatal error: halothane.pdb. Could you help me please? is there any problem with my pdb?. This is my pdb format: 




COMPND    3562 

AUTHOR    GENERATED BY OPEN BABEL 2.3.2
HETATM    1 BR   LIG     1       1.825  -1.412 -0.043  1.00  0.00          Br  

HETATM    2 CL   LIG     1       1.493   1.601 -0.049  1.00  0.00          Cl  

HETATM    3  F   LIG     1      -1.442   0.983  0.438  1.00  0.00           F  

HETATM    4  F   LIG     1      -0.715  -0.052 -1.340  1.00  0.00           F  

HETATM    5  F   LIG     1      -1.239  -1.182  0.454  1.00  0.00           F  

HETATM    6  C   LIG     1      -0.666  -0.040  0.010  1.00  0.00           C  

HETATM    7  C   LIG     1       0.744   0.102  0.530  1.00  0.00           C  

HETATM    8  H   LIG     1       0.765   0.103  1.623  1.00  0.00           H  

CONECT    1    7                                
                     
CONECT    2    7                                
                     
CONECT    3    6                                
                     
CONECT    4    6                                
                     
CONECT    5    6                                
                     
CONECT    6    3    4    5    7                 
                     
CONECT    6                                     
                     
CONECT    7    1    2    6    8                 
                     
CONECT    7                                     
                     
CONECT    8    7                                
                     
MASTER        0    0    0    0    0    0    0   0    8    0    8    0

END