[gmx-users] the wanging: atom names don't match in top and gro file

He, Yang yang.he at mavs.uta.edu
Wed Jan 28 02:07:31 CET 2009


Hi all users,

when I run the command grompp , it always shows that

processing coordinates...
Warning: atom names in DNA.top and DNA.gro don't match (N10 - N1)
Warning: atom names in DNA.top and DNA.gro don't match (Q11 - Q1)
Warning: atom names in DNA.top and DNA.gro don't match (Q12 - Q1)
Warning: atom names in DNA.top and DNA.gro don't match (C13 - C1)
Warning: atom names in DNA.top and DNA.gro don't match (C14 - C1)
Warning: atom names in DNA.top and DNA.gro don't match (N15 - N1)
Warning: atom names in DNA.top and DNA.gro don't match (N16 - N1)
Warning: atom names in DNA.top and DNA.gro don't match (Q17 - Q1)
Warning: atom names in DNA.top and DNA.gro don't match (Q18 - Q1)
 Warning: atom names in DNA.top and DNA.gro don't match (C19 - C1)
Warning: atom names in DNA.top and DNA.gro don't match (C20 - C2)
 Warning: atom names in DNA.top and DNA.gro don't match (N21 - N2)
Warning: atom names in DNA.top and DNA.gro don't match (N22 - N2)
Warning: atom names in DNA.top and DNA.gro don't match (W - W2)
Warning: atom names in DNA.top and DNA.gro don't match (W - W2)
Warning: atom names in DNA.top and DNA.gro don't match (W - W2)
Warning: atom names in DNA.top and DNA.gro don't match (W - W2)
WARNING 1 [file "DNA.top", line 12]:
  17 non-matching atom names
  atom names from DNA.top will be used
  atom names from DNA.gro will be ignored

I have checked that for some times but the warning is still on. I will list the content below:
 for .GRO FILE
    1DNA     N10  10   0.668430      0.387405      6.709000
    1DNA     Q11  11  -5.736999      6.827887      5.566000
    1DNA     Q12  12   8.266537     -3.346277      4.574000
    1DNA     C13  13  -1.947247      6.703736      4.660000
    1DNA     C14  14   5.773899     -3.923511      2.100000
    1DNA     N15  15   0.161888      0.755429      3.431000
    1DNA     N16  16   1.506403     -1.802878      3.189000
    1DNA     Q17  17  -0.627998      8.896000      2.186000
    1DNA     Q18  18   4.720877     -7.566143      1.194000
    1DNA     C19  19   2.365001      6.568000      1.280000
    1DNA     C20  20   2.365001     -6.568000     -1.280000
    1DNA     N21  21   0.159001      2.344000      0.191000
    1DNA     N22  22   0.575000     -0.516000     -0.051000

FOR itp file

  10    Nda  1     DNA  N10   10       0
  11    Qa   1     DNA  Q11   11     -1.0
  12    Qa   1     DNA  Q12   12     -1.0
  13    C    1     DNA  C13   13       0
  14    C    1     DNA  C14   14       0
  15    Nda  1     DNA  N15   15       0
  16    Nda  1     DNA  N16   16       0
  17    Qa   1     DNA  Q17   17     -1.0
  18    Qa   1     DNA  Q18   18     -1.0
  19    C    1     DNA  C19   19       0
  20    C    1     DNA  C20   20       0
  21    Nda  1     DNA  N21   21       0
  22    Nda  1     DNA  N22   22       0

Any suggestions will be appreciated .

Regards,

Yang



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