gromacs-data 4.5.5-2 / usr / share / gromacs / top / gmx.ff / 2mlg.itp

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; topology for 2-lauroyl-glycerol. Peter Tieleman, April 2 1995

[ moleculetype ]
;name    nrexcl
M2G        3

[ atoms ]
;   nr    type   resnr  residu    atom    cgnr        charge    ; total charge
     1     CH2       1    M2G     C1        1     0.1500       ; 0.15
     2      OA       1    M2G     OA2       1    -0.5480       ; -0.4
     3      HO       1    M2G     HO3       1     0.3980       ; 0
     4     CH1       1    M2G     C4        2     0.1000       ; 0.10
     5      OS       1    M2G     OS5       2    -0.1800       ; -0.09
     6       C       1    M2G     C6        2     0.2700       ; 0.19
     7       O       1    M2G     O7        2    -0.1900       ; 0      
     8     CP2       1    M2G     C8        3     0		
     9     CP2       1    M2G     C9        4     0
    10     CP2       1    M2G     C10       5     0
    11     CP2       1    M2G     C11       6     0
    12     CP2       1    M2G     C12       7     0
    13     CP2       1    M2G     C13       8     0
    14     CP2       1    M2G     C14       9     0
    15     CP2       1    M2G     C15      10     0
    16     CP2       1    M2G     C16      11     0
    17     CP2       1    M2G     C17      12     0
    18     CP3       1    M2G     C18      13     0
    19     CH2       1    M2G     C19      14     0.1500
    20      OA       1    M2G     O1       14    -0.5480
    21      HO       1    M2G     H1       14	  0.3980 

[ bonds ]
;  ai    aj funct 
    3     2     1 
    2     1     1 
    1     4     1 
    4     5     1 
    5     6     1 
    6     7     1 
    6     8     1 
    8     9     1 
    9    10     1 
   10    11     1 
   11    12     1 
   12    13     1 
   13    14     1 
   14    15     1 
   15    16     1 
   16    17     1 
   17    18     1 
    4    19     1 
   19    20     1 
   20    21     1   

[ pairs ]
;  ai    aj funct 
    1     6     1 
    1    20     1 
    2     5     1 
    2    19     1 
    3     4     1 
    4     7     1 
    4     8     1 
    4    21     1 
    5     9     1 
    5    20     1 
    6    10     1 
    6    19     1 
    7     9     1  

[ angles ]
;  ai    aj    ak funct 
    3     2     1     1	
    2     1     4     1	
    1     4     5     1	
    1     4    19     1 
    4     5     6     1	
    4    19    20     1 
    5     6     7     1	
    5     6     8     1 
    7     6     8     1	
    6     8     9     1	
    8     9    10     1	
    9    10    11     1	
   10    11    12     1	
   11    12    13     1	
   12    13    14     1	
   13    14    15     1	
   14    15    16     1	
   15    16    17     1	
   16    17    18     1	
   19     4     5     1	
   19    20    21     1	 
 
[ dihedrals ]
;  ai    aj    ak    al funct
    4     1     2     3     1 
    2     1     4     5     1 
    2     1     4    19     1 
   20    19     4     1     1 
   20    19     4     5     1 
    1     4     5     6     1 
   19     4     5     6     1 
    7     6     5     4     1 
    8     6     5     4     1 
    9     8     6     5     1 
    9     8     6     7     1 
    6     8     9    10     1 
    8     9    10    11     3 
    9    10    11    12     3 
   10    11    12    13     3 
   11    12    13    14     3 
   12    13    14    15     3 
   13    14    15    16     3 
   14    15    16    17     3 
   15    16    17    18     3 
   21    20    19     4     1 
			      
[ dihedrals ]		      
;  ai    aj    ak    al funct 
    4     1     5     19    2
    6     5     8     7     2

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