[gmx-users] topology error

[kalai sivam]

dear, all gromacs user
 i have to assign the co-ordinate to create the topology.
 from your suggestion , I  include the missing parameters...
but still one error i can't rectify..


say some information about the co-ordinate file...


*My parameters are:*


[ atoms ]
;   nr       type  resnr residue  atom   cgnr     charge       mass
typeB    chargeB      massB
; residue 111 CME rtp CME  q +0.5
     1   opls_238    111    CME      N      1       -0.5    14.0067   ;
qtot -0.5
     2   opls_241    111    CME    NH1      1       0.23      1.008   ;
qtot -0.27
     3   opls_241    111    CME    NH2      1       0.27      1.008   ;
qtot 0
     4   opls_206    111    CME     CA      2      -0.18     12.011   ;
qtot -0.18
     5   opls_140    111    CME    HA1      2       0.18      1.008   ;
qtot 0
     6   opls_157    111    CME      C      3      0.145     12.011   ;
qtot 0.145
     7   opls_140    111    CME   HH11      3       0.06      1.008   ;
qtot 0.205
     8   opls_140    111    CME   HH12      3       0.06      1.008   ;
qtot 0.265
     9   opls_154    111    CME    OH1      3      0.683    15.9994   ;
qtot 0.948
    10   opls_155    111    CME    HO1      3     -0.418      1.008   ;
qtot 0.53
    11   opls_214    111    CME     CB      4     0.0975     12.011   ;
qtot 0.6275
    12   opls_140    111    CME    HB1      4       0.06      1.008   ;
qtot 0.6875
    13   opls_140    111    CME    HB2      4       0.06      1.008   ;
qtot 0.7475
    14   opls_208    111    CME     SG      4    -0.2175     12.011   ;
qtot 0.53
    15   opls_210    111    CME     SD      5    -0.2175     12.011   ;
qtot 0.3125
    16   opls_206    111    CME     CE      5     0.0975     12.011   ;
qtot 0.41
    17   opls_140    111    CME    HE1      5       0.06      1.008   ;
qtot 0.47
    18   opls_140    111    CME    HE2      5       0.06      1.008   ;
qtot 0.53
    19   opls_157    111    CME     CZ      6      0.145     12.011   ;
qtot 0.675
    20   opls_140    111    CME    HZ1      6       0.06      1.008   ;
qtot 0.735
    21   opls_140    111    CME    HZ2      6       0.06      1.008   ;
qtot 0.795
    22   opls_154    111    CME     OH      6     -0.683    15.9994   ;
qtot 0.112
    23   opls_155    111    CME     HO      6      0.418      1.008   ;
qtot 0.53



* Error has been:*



*ERROR 1 [file topol.top, line 178]:   No default Ryckaert-Bell. types*


NOTE 1 [file topol.top, line 242]:
  System has non-zero total charge: 0.530000
  Total charge should normally be an integer. See
  http://www.gromacs.org/Documentation/Floating_Point_Arithmetic
  for discussion on how close it should be to an integer.



 please, say some clarification..

how to rectify this error..


thank you all ...