; This is 1,2-dipalmitoyl-sn-glycerol (DAG or DPG) force field. 
; The force field bonded and non-bonded parameters were taken from GROMOS87 (ffgmx files)
; and some of the bonded paramters from dppc.itp of Dr. Peter Tieleman website.

; The partial charges were calculated using ORCA program (http://www.thch.uni-bonn.de/tc/orca/)
; using B3LYP/G with _6_31G_d (6-31G*) basis. The partial charge calculated for full atomistic structure 
; including Hydrogen, and then the charge summed for CH2, and CH1. (June, 15, 2011)
 ;                          O
 ;                          ||
 ;                       OS-C -CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH3
 ;                      /
 ;          HO-OA-CH2-CH1
 ;                      \
 ;                       CH2-OS-C-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH2-CH3
 ;                              ||
 ;                              O
 ;
 ;                       O7
 ;                       ||
 ;                    O5-C6-C8-C9-C10-C11-C12-C13-C14-C15-C16-C17-C18-C19-C20-C21-C22
 ;                   /
 ;        H1-O2-C3-C4
 ;                   \
 ;                    C23-O24-C25-C27-C28-C29-C30-C31-C32-C33-C34-C35-C36-C37-C38-C39-C40-C41
 ;                             ||
 ;                             O26
[ moleculetype ]
; Name nrexcl
DAG      3

[ atoms ]
 ; nr      type  resnr resid  atom  cgnr   charge     mass
     1        HO     1  DAG      H1     0    0.402   1.0080 ; ok
     2        OA     1  DAG      O2     0   -0.630  15.9994 ; ok
     3       CH2     1  DAG      C3     0    0.228  14.0270 ; ok
     4       CH1     1  DAG      C4     1    0.256  13.0190 ; ok
     5        OS     1  DAG      O5     1   -0.375  15.9994 ; ok  
     6         C     1  DAG      C6     1    0.444  12.0110 ; ok
     7         O     1  DAG      O7     1   -0.325  15.9994 ; ok
     8       CH2     1  DAG      C8     2    0.000  14.0270 ; ok
     9       CH2     1  DAG      C9     3    0.000  14.0270   
    10       CH2     1  DAG     C10     4    0.000  14.0270   
    11       CH2     1  DAG     C11     5    0.000  14.0270   
    12       CH2     1  DAG     C12     6    0.000  14.0270   
    13       CH2     1  DAG     C13     7    0.000  14.0270   
    14       CH2     1  DAG     C14     8    0.000  14.0270   
    15       CH2     1  DAG     C15     9    0.000  14.0270   
    16       CH2     1  DAG     C16    10    0.000  14.0270   
    17       CH2     1  DAG     C17    11    0.000  14.0270   
    18       CH2     1  DAG     C18    12    0.000  14.0270   
    19       CH2     1  DAG     C19    13    0.000  14.0270   
    20       CH2     1  DAG     C20    14    0.000  14.0270   
    21       CH2     1  DAG     C21    15    0.000  14.0270   
    22       CH3     1  DAG     C22    16    0.000  15.0350 ; ok
    23       CH2     1  DAG     C23    17    0.265  14.0270 ; ok
    24        OS     1  DAG     O24    17   -0.337  15.9994 ; ok
    25         C     1  DAG     C25    17    0.359  12.0110 ; ok
    26         O     1  DAG     O26    17   -0.287  15.9994 ; ok
    27       CH2     1  DAG     C27    18    0.000  14.0270 ; ok
    28       CH2     1  DAG     C28    19    0.000  14.0270   
    29       CH2     1  DAG     C29    20    0.000  14.0270   
    30       CH2     1  DAG     C30    21    0.000  14.0270   
    31       CH2     1  DAG     C31    22    0.000  14.0270   
    32       CH2     1  DAG     C32    23    0.000  14.0270   
    33       CH2     1  DAG     C33    24    0.000  14.0270   
    34       CH2     1  DAG     C34    25    0.000  14.0270   
    35       CH2     1  DAG     C35    26    0.000  14.0270   
    36       CH2     1  DAG     C36    27    0.000  14.0270   
    37       CH2     1  DAG     C37    28    0.000  14.0270   
    38       CH2     1  DAG     C38    29    0.000  14.0270   
    39       CH2     1  DAG     C39    30    0.000  14.0270   
    40       CH2     1  DAG     C40    31    0.000  14.0270   
    41       CH3     1  DAG     C41    32    0.000  15.0350 ; ok

;; The bond parameters are simillar to dppc.itp except for HO and OA
;; we took them from ffgmxbon.itp (This part checked sveral times)
[ bonds ]
; ai  aj  fu    c0, c1, ...
   1   2   1    0.100    313800.0 ; HO   OA  from ffgmxbon.itp checked
   2   3   1    0.143    334720.0 ; OA   CH2 from ffgmxbon.itp checked
   3   4   1    0.153    334700.0 ; CH2  CH1 dppc.itp and ffgmxbon.itp checked 
   4   5   1    0.1435   251040.0 ; CH1  OS  dppc.itp and ffgmxbon.itp checked  
   4  23   1    0.153    334700.0 ; CH1  CH2 dppc.itp and ffgmxbon.itp checked 
   5   6   1    0.136    376600.0 ; OS   C   dppc.itp checked same OA-C in ffgmxbon.itp  
   6   7   1    0.123    502080.0 ;  C   O   dppc.itp and ffgmxbon.itp checked    
   6   8   1    0.153    334720.0 ;  C   CH2 dppc.itp and ffgmxbon.itp checked 
   8   9   1    0.153    334720.0 ; CH2  CH2   ``
   9  10   1    0.153    334720.0 ; CH2  CH2   ``
  10  11   1    0.153    334720.0 ; CH2  CH2   ``
  11  12   1    0.153    334720.0 ; CH2  CH2   ``
  12  13   1    0.153    334720.0 ; CH2  CH2   ``
  13  14   1    0.153    334720.0 ; CH2  CH2   ``
  14  15   1    0.153    334720.0 ; CH2  CH2   ``
  15  16   1    0.153    334720.0 ; CH2  CH2   ``
  16  17   1    0.153    334720.0 ; CH2  CH2   ``
  17  18   1    0.153    334720.0 ; CH2  CH2   ``
  18  19   1    0.153    334720.0 ; CH2  CH2   ``
  19  20   1    0.153    334720.0 ; CH2  CH2   ``
  20  21   1    0.153    334720.0 ; CH2  CH2   ``
  21  22   1    0.153    334720.0 ; CH2  CH3   ``
  23  24   1    0.14350  251040.0 ; CH2   OS dppc.itp and ffgmxbon.itp checked  
  24  25   1    0.13600  376600.0 ;  OS    C dppc.itp checked same OA-C in ffgmxbon.itp   
  25  26   1    0.123    502080.0  ; C    O dppc.itp and ffgmxbon.itp checked  
  25  27   1    0.153    334720.0  ; C  CH2 dppc.itp and ffgmxbon.itp checked  
  27  28   1    0.153    334720.0 ; CH2  CH2   ``
  28  29   1    0.153    334720.0 ; CH2  CH2   ``
  29  30   1    0.153    334720.0 ; CH2  CH2   ``
  30  31   1    0.153    334720.0 ; CH2  CH2   ``
  31  32   1    0.153    334720.0 ; CH2  CH2   ``
  32  33   1    0.153    334720.0 ; CH2  CH2   ``
  33  34   1    0.153    334720.0 ; CH2  CH2   ``
  34  35   1    0.153    334720.0 ; CH2  CH2   ``
  35  36   1    0.153    334720.0 ; CH2  CH2   ``
  36  37   1    0.153    334720.0 ; CH2  CH2   ``
  37  38   1    0.153    334720.0 ; CH2  CH2   ``
  38  39   1    0.153    334720.0 ; CH2  CH2   ``
  39  40   1    0.153    334720.0 ; CH2  CH2   ``
  40  41   1    0.153    334720.0 ; CH2  CH3   ``

;; The pair parameters are from ffgmx library (ffgmxnb.itp)
[ pairs ]
; ai  aj  fu    c0, c1, ...
   1   4   1 ; HO   CH1 checked  
   2   5   1 ; OA   OS  checked 
   2  23   1 ; OA   CH2 checked  
   3   6   1 ; CH2  C   checked
   3  24   1 ; CH2  OS  checked 
   4   7   1 ; CH1  O   checked
   4   8   1 ; CH1  CH2 checked  
   4  25   1 ; CH1  C   checked
   5   9   1 ; OS   CH2 checked  
   5  24   1 ; OS   OS  checked 
   6  10   1 ; C    CH2 checked  
   6  23   1 ; C    CH2 checked  
   7   9   1 ; O    CH2 checked
   
;  8  11   1 ; CH2  CH2   
;  9  12   1 ; CH2  CH2   
; 10  13   1 ; CH2  CH2   
; 11  14   1 ; CH2  CH2  ; These pairs removed because of the dihedrals  
; 12  15   1 ; CH2  CH2   
; 13  16   1 ; CH2  CH2        
; 14  17   1 ; CH2  CH2        
; 15  18   1 ; CH2  CH2       
; 16  19   1 ; CH2  CH2       
; 17  20   1 ; CH2  CH2   
; 18  21   1 ; CH2  CH2   
; 19  22   1 ; CH2  CH3   

  23  26   1 ; CH2    O checked  
  23  27   1 ; CH2  CH2 checked  
  24  28   1 ;  OS  CH2 checked  
  25  29   1 ;   C  CH2 checked  
  26  28   1 ;   O  CH2 checked

; 27  30   1 ; CH2  CH2   
; 28  31   1 ; CH2  CH2   
; 29  32   1 ; CH2  CH2   
; 30  33   1 ; CH2  CH2   
; 31  34   1 ; CH2  CH2   ; These pairs removed because of the dihedrals
; 32  35   1 ; CH2  CH2    
; 33  36   1 ; CH2  CH2   
; 34  37   1 ; CH2  CH2   
; 35  38   1 ; CH2  CH2   
; 36  39   1 ; CH2  CH2   
; 37  40   1 ; CH2  CH2   
; 38  41   1 ; CH2  CH3   

;; The angle parameters are simillar to dppc.itp 
;; except for HO-OA-CH2 and OA-CH2-CH1 we took them from ffgmxbon.itp 
[ angles ]
; ai  aj  ak  fu    c0, c1, ...
   1   2   3   1    109.500     397.48 ; HO   OA   CH2 ffgmxbon.itp checked
   2   3   4   1    109.500     460.20 ; OA   CH2  CH1 ffgmxbon.itp checked   
   3   4   5   1    109.500     460.20 ; CH2  CH1  OS  dppc.itp checked
   3   4  23   1    109.500     460.20 ; CH2  CH1  CH2 dppc.itp & ffgmxbon.itp checked 
   4   5   6   1    120.000     418.40 ; CH1  OS   C   dppc.itp checked
   4  23  24   1    111.000     460.20 ; CH1  CH2  OS  dppc.itp & ffgmxbon.itp checked 
   5   4  23   1    109.500     460.20 ; OS   CH1  CH2 dppc.itp checked
   5   6   7   1    124.000     502.10 ; OS   C    O   dppc.itp checked
   5   6   8   1    115.000     502.10 ; OS   C    CH2 dppc.itp & OA-C-CH2 in ffgmxbon.itp checked
   6   8   9   1    111.0       460.2  ; C    CH2  CH2 dppc.itp & ffgmxbon.itp checked  
   7   6   8   1    121.000     502.10 ; O    C    CH2 dppc.itp & ffgmxbon.itp checked   
   8   9  10   1    111.0       460.2  ; CH2  CH2  CH2 dppc.itp & ffgmxbon.itp checked  
   9  10  11   1    111.0       460.2  ; CH2  CH2  CH2 ``  
  10  11  12   1    111.0       460.2  ; CH2  CH2  CH2 ``
  11  12  13   1    111.0       460.2  ; CH2  CH2  CH2 ``  
  12  13  14   1    111.0       460.2  ; CH2  CH2  CH2 ``
  13  14  15   1    111.0       460.2  ; CH2  CH2  CH2 ``  
  14  15  16   1    111.0       460.2  ; CH2  CH2  CH2 ``  
  15  16  17   1    111.0       460.2  ; CH2  CH2  CH2 ``  
  16  17  18   1    111.0       460.2  ; CH2  CH2  CH2 ``  
  17  18  19   1    111.0       460.2  ; CH2  CH2  CH2 ``  
  18  19  20   1    111.0       460.2  ; CH2  CH2  CH2 ``  
  19  20  21   1    111.0       460.2  ; CH2  CH2  CH2 ``  
  20  21  22   1    111.0       460.2  ; CH2  CH2  CH3 ``
  23  24  25   1    120.000     418.4 ; CH2  OS   C    dppc.itp checked 
  24  25  26   1    124.000     502.10; OS   C    O    dppc.itp checked
  24  25  27   1    115.000     502.10; OS   C    CH2  dppc.itp & OA-C-CH2 in ffgmxbon.itp checked
  25  27  28   1    111.000     460.20; C    CH2  CH2  dppc.itp & ffgmxbon.itp checked  
  26  25  27   1    121.000     502.10; O    C    CH2  dppc.itp & ffgmxbon.itp checked 
  27  28  29   1    111.0       460.2 ; CH2  CH2  CH2  `` 
  28  29  30   1    111.0       460.2 ; CH2  CH2  CH2  `` 
  29  30  31   1    111.0       460.2 ; CH2  CH2  CH2  `` 
  30  31  32   1    111.0       460.2 ; CH2  CH2  CH2  `` 
  31  32  33   1    111.0       460.2 ; CH2  CH2  CH2  ``
  32  33  34   1    111.0       460.2 ; CH2  CH2  CH2  `` 
  33  34  35   1    111.0       460.2 ; CH2  CH2  CH2  `` 
  34  35  36   1    111.0       460.2 ; CH2  CH2  CH2  `` 
  35  36  37   1    111.0       460.2 ; CH2  CH2  CH2  `` 
  36  37  38   1    111.0       460.2 ; CH2  CH2  CH2  `` 
  37  38  39   1    111.0       460.2 ; CH2  CH2  CH2  `` 
  38  39  40   1    111.0       460.2 ; CH2  CH2  CH2  `` 
  39  40  41   1    111.0       460.2 ; CH2  CH2  CH3  `` 

;; The dihedrals parameters are simillar to dppc.itp 
;; except for HO-OA-CH2-CH1 and acyl chains (8-22) and (27-41), its from ffgmxbon.itp 
[ dihedrals ]
; ai  aj  ak  al  fu    c0, c1, m, ...
   1   2   3   4   1    0.0    1.255 3 ; dih; HO   OA   CH2  CH1 from ffgmxbon.itp      
   2   3   4   5   1    0.0    2.09  2 ; dih; OA   CH2  CH1  OS  dppc.itp & OS-CH2-CH1-OS in ffgmxbon.itp
   2   3   4  23   1    0.0    5.858 3 ; dih; OA   CH2  CH1  CH2 dppc.itp & ffgmxbon.itp
   3   4   5   6   1    0.0    3.77  3 ; dih; CH2  CH1  OS   C   dppc.itp & ffgmxbon.itp
   3   4  23  24   1    0.0    5.858 3 ; dih; CH2  CH1  CH2  OS  dppc.itp & ffgmxbon.itp
   4   5   6   8   1  180.0   16.736 2 ; dih; CH1  OS   C    CH2 dppc.itp
   5   6   8   9   1    0.0    0.418 6 ; dih; OS   C    CH2  CH2 dppc.itp & ffgmxbon.itp
   5   4   23 24   1    0.0     2.09 2 ; dih; OS   CH1  CH2   OS dppc.itp & ffgmxbon.itp  
   6   8   9  10   1    0.0    5.858 3 ; dih; C    CH2  CH2  CH2 checked
   8   9  10  11   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
   9  10  11  12   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  10  11  12  13   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  11  12  13  14   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  12  13  14  15   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  13  14  15  16   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  14  15  16  17   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  15  16  17  18   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  16  17  18  19   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  17  18  19  20   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  18  19  20  21   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  19  20  21  22   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH3 checked
   4  23  24  25   1    0.00   3.766 3 ; dih; CH1  CH2  OS   C   dppc.itp & ffgmxbon.itp
  23  24  25  27   1  180.0   16.736 2 ; dih; CH2  OS   C    CH2 dppc.itp
  24  25  27  28   1    0.0    0.418 6 ; dih; OS   C    CH2  CH2 dppc.itp & ffgmxbon.itp
  25  27  28  29   1    0.0    5.858 3 ; dih; C    CH2  CH2  CH2 checked  
  27  28  29  30   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  28  29  30  31   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  29  30  31  32   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  30  31  32  33   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  31  32  33  34   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  32  33  34  35   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  33  34  35  36   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  34  35  36  37   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  35  36  37  38   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  36  37  38  39   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  37  38  39  40   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH2 checked  
  38  39  40  41   1    0.0    5.858 3 ; dih; CH2  CH2  CH2  CH3 checked 

;; the dihedrals parameters are simillar to dppc.itp and ffgmxbon.itp
[ dihedrals ]
; ai  aj  ak  al  fu    c0, c1, m, ...
   6   5   8   7   2     0.000     167.360  ; imp   C    OS   CH2  O   checked
  25  24  27  26   2     0.000     167.360  ; imp   C    OS   CH2  O   checked
   4   5  23   3   2    35.264     334.720  ; imp   CH1  OS   CH2  CH2 checked