[gmx-users] cgnr in top file

leila karami karami.leila1 at gmail.com
Mon May 3 15:53:55 CEST 2010


Dear Erik

thank for your answer.

my rtp file for amber 03 force field is as follow :

[ NGLY ]
 [ atoms ]
     N    amber99_39   0.29430     1
    H1    amber99_17   0.16420     2
    H2    amber99_17   0.16420     3
    H3    amber99_17   0.16420     4
    CA    amber99_11  -0.01000     5
   HA1    amber99_28   0.08950     6
   HA2    amber99_28   0.08950     7
     C    amber99_2    0.61630     8
     O    amber99_41  -0.57220     9

and my top file is as follow :

[ atoms
]
;   nr       type  resnr residue  atom   cgnr     charge       mass
     1 amber99_39      1   NGLY      N      1     0.2943      14.01
     2 amber99_17      1   NGLY     H1      2     0.1642      1.008
     3 amber99_17      1   NGLY     H2      2     0.1642      1.008
     4 amber99_17      1   NGLY     H3      2     0.1642      1.008
     5 amber99_11      1   NGLY     CA      3      -0.01      12.01
     6 amber99_28      1   NGLY    HA1      4     0.0895      1.008
     7 amber99_28      1   NGLY    HA2      5     0.0895      1.008
     8  amber99_2      1   NGLY      C        6     0.6163      12.01
     9 amber99_41      1   NGLY      O       7    -0.5722         16

what relation is there between both of my rtp and top file in above ?
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