[gmx-users] Grompp Error (No default Ryckaert-Bell)

Pawan Babel pwnbabel at chem.iitb.ac.in
Wed Sep 29 15:24:31 CEST 2004


Hello Everybody

I am using gromacs (3.2.1) package for my peptide simulation using OPlS
force field with SPC216 water model.

During grompp i am getting following warnings:

WARNING 1 [file "pep.top", line 1551]:
  No default Ryckaert-Bell. types, using zeroes
WARNING 2 [file "pep.top", line 2161]:
  No default Ryckaert-Bell. types, using zeroes

Can anyone suggest me how to solve to get rid from warning messages?
Enclosing important section of my pep.top and pep.pdb files.
Thanks in Advance

Regards
Pawan


-----pep.top--------------------------------------------
 line 1543:---->   ai    aj    ak    al funct            c0            c1 
          c2            c3            c4            c5

 line 1551: --> 1     5     7     9     3

line 2161: --->  218   228   230   232     3

--------------------------------------------------------


-------------pep.pdb file------------------------------------
ATOM      1  CH3 ACE     1       1.318   0.000  -0.777  1.00  1.00   1
ATOM      2  C   ACE     1       0.000   0.000   0.000  1.00  1.00   2
ATOM      3  O   ACE     1       0.000   0.000   1.230  1.00  1.00   3
ATOM      4 1HA  ACE     1       1.370   0.890  -1.404  1.00  1.00   4
ATOM      5 2HA  ACE     1       1.370  -0.890  -1.404  1.00  1.00   5
ATOM      6 3HA  ACE     1       2.153  -0.001  -0.075  1.00  1.00   6
ATOM      7  N   GLU     2      -1.092   0.000  -0.750  1.00  1.00   7
ATOM      8  CA  GLU     2      -2.414   0.000  -0.148  1.00  1.00   8
ATOM      9  C   GLU     2      -3.492   0.000  -1.234  1.00  1.00   9
ATOM     10  O   GLU     2      -3.180   0.000  -2.423  1.00  1.00  10
ATOM     11  CB  GLU     2      -2.587   1.192   0.796  1.00  1.00  11
.....
ATOM    218  N   ASN    14     -44.097   0.000  -6.167  1.00  1.00 218
ATOM    219  CA  ASN    14     -45.399   0.000  -5.521  1.00  1.00 219
ATOM    220  C   ASN    14     -46.494   0.000  -6.590  1.00  1.00 220
ATOM    221  O   ASN    14     -46.200   0.000  -7.784  1.00  1.00 221
ATOM    222  CB  ASN    14     -45.583   1.247  -4.655  1.00  1.00 222
ATOM    223  CG  ASN    14     -45.478   2.520  -5.497  1.00  1.00 223
ATOM    224  OD1 ASN    14     -46.453   3.028  -6.027  1.00  1.00 224
ATOM    225  ND2 ASN    14     -44.243   3.006  -5.591  1.00  1.00 225
ATOM    226  H   ASN    14     -44.122   0.000  -7.167  1.00  1.00 226
ATOM    227  HA  ASN    14     -45.496  -0.891  -4.901  1.00  1.00 227
ATOM    228 1HB  ASN    14     -44.822   1.264  -3.875  1.00  1.00 228
ATOM    229 2HB  ASN    14     -46.559   1.212  -4.171  1.00  1.00 229
ATOM    230 1HD2 ASN    14     -43.487   2.541  -5.131  1.00  1.00 230
ATOM    231 2HD2 ASN    14     -44.072   3.837  -6.121  1.00  1.00 231
ATOM    232  N   NAC    15     -47.733   0.000  -6.121  1.00  1.00 232
ATOM    233  CH3 NAC    15     -48.873   0.000  -7.022  1.00  1.00 233
ATOM    234  H   NAC    15     -47.963   0.000  -5.148  1.00  1.00 234
ATOM    235 HH31 NAC    15     -48.840  -0.890  -7.650  1.00  1.00 235
ATOM    236 HH32 NAC    15     -48.840   0.890  -7.651  1.00  1.00 236
ATOM    237 HH33 NAC    15     -49.795   0.001  -6.440  1.00  1.00 237
TER     238      NAC    15
END



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