<HTML><HEAD><META content="text/html; charset=x-user-defined" http-equiv="Content-Type"><style type="text/css"><!--.MailHeader { font-family: "Arial"; font-size: 8pt; color: #000000; font-style: normal; font-weight: normal; text-decoration: none; }//--></style></HEAD><BODY>Dear all,<br>
I have a polyethylene.pdb file for 10 repeat units of
polyethylene. I want to define atoms and bonds for residue PE in the
ffgmx.rtp file. When I enter all the atoms as it is in the .pdb file
and define the bonds, I am able to run pdb2gmx. But if I
want to run pdb2gmx on higher no. of repeat units then
it will be time-consuming to define each atom and bond. Can I add atoms
and bonds for one repeat unit
and use it for any no. of length of the polymer? My .pdb file
looks like as follows: <br>
<br>
<font size="2">REMARK <br>
REMARK <br>
REMARK This file was generated by PRODRG version 050728.0532<br>
REMARK PRODRG written/copyrighted by Daan van Aalten<br>
REMARK <br>
REMARK Questions/comments to dava@davapc1.bioch.dundee.ac.uk<br>
REMARK <br>
REMARK When using this software in a publication, cite:<br>
REMARK A. W. Schuettelkopf and D. M. F. van Aalten (2004).<br>
REMARK PRODRG - a tool for high-throughput crystallography<br>
REMARK of protein-ligand complexes.<br>
REMARK Acta Crystallogr. D60, 1355--1363.<br>
REMARK <br>
REMARK <br>
HETATM 1 CAA PE
1 1.216 1.219
-0.167 1.00
20.00
C<br>
HETATM 2 1HAA PE
1 1.327 0.277
-0.484 1.00
20.00
H<br>
HETATM 3 2HAA PE
1 0.787
1.218 0.736 1.00
20.00
H<br>
HETATM 4 3HAA PE
1 0.637 1.721
-0.810 1.00
20.00
H<br>
HETATM 5 CAB PE
1 2.587 1.894
-0.081 1.00
20.00
C<br>
HETATM 6 1HAB PE
1 3.006 1.880
-0.989 1.00
20.00
H<br>
HETATM 7 2HAB PE
1 3.157
1.377 0.558 1.00
20.00
H<br>
HETATM 8 CAC PE
1 2.514
3.351 0.400 1.00
20.00
C<br>
HETATM 9 1HAC PE
1 2.094
3.363 1.307 1.00
20.00
H<br>
HETATM 10 2HAC PE
1 1.943 3.866
-0.239 1.00
20.00
H<br>
HETATM 11 CAD PE
1 3.884
4.039 0.490 1.00
20.00
C<br>
HETATM 12 1HAD PE
1 4.305 4.027
-0.417 1.00
20.00
H<br>
HETATM 13 2HAD PE
1 4.455
3.525 1.130 1.00
20.00
H<br>
HETATM 14 CAE PE
1 3.806
5.496 0.970 1.00
20.00
C<br>
HETATM 15 1HAE PE
1 3.386
5.508 1.877 1.00
20.00
H<br>
HETATM 16 2HAE PE
1 3.234
6.010 0.330 1.00
20.00
H<br>
HETATM 17 CAF PE
1 5.176
6.185 1.059 1.00
20.00
C<br>
HETATM 18 1HAF PE
1 5.597
6.171 0.152 1.00
20.00
H<br>
HETATM 19 2HAF PE
1 5.747
5.672 1.700 1.00
20.00
H<br>
HETATM 20 CAG PE
1 5.098
7.643 1.537 1.00
20.00
C<br>
HETATM 21 1HAG PE
1 4.678
7.658 2.445 1.00
20.00
H<br>
HETATM 22 2HAG PE
1 4.528
8.157 0.897 1.00
20.00
H<br>
HETATM 23 CAH PE
1 6.474
8.325 1.623 1.00
20.00
C<br>
HETATM 24 1HAH PE
1 6.871
8.339 0.705 1.00
20.00
H<br>
HETATM 25 2HAH PE
1 7.053
7.779 2.229 1.00
20.00
H<br>
HETATM 26 CAI PE
1 6.452
9.768 2.156 1.00
20.00
C<br>
HETATM 27 1HAI PE
1 7.398 10.074
2.266 1.00
20.00
H<br>
HETATM 28 2HAI PE
1 5.997
9.764 3.046 1.00
20.00
H<br>
HETATM 29 CAJ PE
1 5.727 10.771
1.253 1.00
20.00
C<br>
HETATM 30 1HAJ PE
1 5.759 11.679
1.670 1.00
20.00
H<br>
HETATM 31 2HAJ PE
1 6.174 10.799
0.359 1.00
20.00
H<br>
HETATM 32 3HAJ PE
1 4.774 10.490
1.139 1.00
20.00
H<br>
CONECT 1 2 3 4 5<br>
CONECT 2 1<br>
CONECT 3 1<br>
CONECT 4 1<br>
CONECT 5 1 6 7 8<br>
CONECT 6 5<br>
CONECT 7 5<br>
CONECT 8 5 9 10 11<br>
CONECT 9 8<br>
CONECT 10 8<br>
CONECT 11 8 12 13 14<br>
CONECT 12 11<br>
CONECT 13 11<br>
CONECT 14 11 15 16 17<br>
CONECT 15 14<br>
CONECT 16 14<br>
CONECT 17 14 18 19 20<br>
CONECT 18 17<br>
CONECT 19 17<br>
CONECT 20 17 21 22 23<br>
CONECT 21 20<br>
CONECT 22 20<br>
CONECT 23 20 24 25 26<br>
CONECT 24 23<br>
CONECT 25 23<br>
CONECT 26 23 27 28 29<br>
CONECT 27 26<br>
CONECT 28 26<br>
CONECT 29 26 30 31 32<br>
CONECT 30 29<br>
CONECT 31 29<br>
CONECT 32 29<br>
END<br>
<br>
-This is how I defined the residue PE in the .rtp file:<br>
<br>
[ atoms ]<br>
CAA C -0.2913 0<br>
HAA1 H 0.0000 0<br>
HAA2 H 0.1450 0 <br>
HAA3 H 0.1450 0<br>
CAB C -0.2888 0<br>
HAB1 H 0.1451 0<br>
HAB2 H 0.1451 0<br>
CAC C -0.2913 0<br>
HAC1 H 0.1450 0<br>
HAC2 H 0.1450 0<br>
CAD C -0.2888 0<br>
HAD1 H 0.1451 0<br>
HAD2 H 0.1451 0<br>
CAE C -0.2913 0<br>
HAE1 H 0.1450 0<br>
HAE2 H 0.1450 0<br>
CAF C -0.2888 0<br>
HAF1 H 0.1451 0<br>
HAF2 H 0.1451 0<br>
CAG C -0.2913 0<br>
HAG1 H 0.1450 0<br>
HAG2 H 0.1450 0<br>
CAH C -0.2888 0<br>
HAH1 H 0.1451 0<br>
HAH2 H 0.1451 0<br>
CAI C -0.2913 0<br>
HAI1 H 0.1450 0<br>
HAI2 H 0.1450 0<br>
CAJ C -0.2888 0<br>
HAJ1 H 0.0000 0<br>
HAJ2 H 0.1451 0<br>
HAJ3 H 0.1451 0<br>
[ bonds ] <br>
CAA 1HAA<br>
CAA 2HAA<br>
CAA 3HAA<br>
CAA CAB<br>
CAB 1HAB<br>
CAB 2HAB<br>
CAB CAC<br>
CAC 1HAC<br>
CAC 2HAC<br>
CAC CAD<br>
CAD 1HAD<br>
CAD 2HAD <br>
CAD CAE<br>
CAE 1HAE<br>
CAE 2HAE<br>
CAE CAF<br>
CAF 1HAF<br>
CAF 2HAF<br>
CAF CAG<br>
CAG 1HAG<br>
CAG 2HAG<br>
CAG CAH<br>
CAH 1HAH<br>
CAH 2HAH<br>
CAH CAI<br>
CAI 1HAI<br>
CAI 2HAI<br>
CAI CAJ<br>
CAJ 1HAJ<br>
CAJ 2HAJ<br>
CAJ 3HAJ <br>
</font><br>
After defining them in .rtp file like this, I got the .gro and .top
file. But when I ran grompp it gave me error Fatal Error: No default
bond/angle/dihedral types, using zeroes.<br>
<br>
Can anyone have suggestions for this?<br>
Thank you in advance.<br>
<br>
Rahul Karyappa<br>
NCL, Pune<br>
India<br>
<br>
<br>
<br>
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