[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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