[gmx-users] doubt about format of topology file?

[Rahul Karyappa]

Dear all,

  I am creating topology file manually. I have doubt to be
clarified about the format of the file. My partial topology file looks
like this:


[ moleculetype ]

; Name nrexcl

UNK      3


[ atoms ]

;   nr      type  resnr
resid  atom  cgnr   charge   
mass

     1      
        1  UNK   
AJG     1    3.000
26.9815  

     2  
           
1  UNK    OJH     1 
-0.800  15.9994

     3  
           
1   UNK     OJI   
1   -0.800  15.9994


[ bonds ]

; ai  aj  fu    c0, c1, ...

   1    7 
1                                                                       
;   AJG  OJM

   1  14   1  
0.125    418400.0  
0.125    418400.0 ;   AJG
OJT  


Is it compulsory to put again the atom names at the end of the bonds, angles and dihedrals? And also why the values 0.125    418400.0 need to be types twice? PLease help me out. Thanking you in advance.


Rahul Karyappa





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