Hi Swapna,<br><br>The PRODRG server generates topologies for the gmx force field (ffgmx; deprecated!). You most likely want to have a topology compliant with the Gromos96 force fields (e.g. ffG43a2). For this you need to use the beta version of the PRODRG server.
<br><br>Mind you that force field parameterization is a field of its own and not for the faint of heart. PRODRG may be good for for some things, but I wouldn't blindly go with the results obtained. Check <a href="http://wiki.gromacs.org/index.php/Parameterization">
http://wiki.gromacs.org/index.php/Parameterization</a><br><br>Cheers,<br><br>Tsjerk<br><br><div class="gmail_quote">On Jan 8, 2008 12:43 PM, SWAPNA <<a href="mailto:swapna.lekkala@gmail.com">swapna.lekkala@gmail.com</a>
> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Hi,<br>I am doing the Kerrigan Drug-enzyme tutorial.<br>I could generate the
drg.itp, drg.gro files using PRODRG server.<br>When I use the grompp step before the energy minimization I encounter a<br>problem<br>--------------------------------<br>A fatal error was shown: atom types CB, CR61 and OS were not found.
<br><br>-------------------------------<br>These atom types CB, CR61 and OS are present in the drg.itp file. I<br>included the drg.itp file to the trp.top file before submission for<br>preprocesing using grompp.<br><br>I have checked with atom types present in the forcefield files of my
<br>gromacs version and found that these are not present in my force field<br>files.<br><br>What should I do to eliminate the error?<br><br>Can you please give me the other corresponding atom types that may be<br>used for these unrecognised atom types?
<br><br><br><br>the drg.itp file that I used with the atom types CB, CR61 and OS<br>--------------------------------------------------------------------------<br>;<br>;<br>; This file was generated by PRODRG version
061128.0522<br>; PRODRG written/copyrighted by Daan van Aalten<br>; and Alexander Schuettelkopf<br>;<br>; Questions/comments to <a href="mailto:dava@davapc1.bioch.dundee.ac.uk">dava@davapc1.bioch.dundee.ac.uk
</a><br>;<br>; When using this software in a publication, cite:<br>; A. W. Schuettelkopf and D. M. F. van Aalten (2004).<br>; PRODRG - a tool for high-throughput crystallography<br>; of protein-ligand complexes.
<br>; Acta Crystallogr. D60, 1355--1363.<br>;<br>;<br><br>[ moleculetype ]<br>; Name nrexcl<br>IN4 3<br><br>[ atoms ]<br>; nr type resnr resid atom cgnr charge mass<br> 1 NT 1 IN4 N3 1
0.144 14.0067<br> 2 H 1 IN4 HAA 1 0.072 1.0080<br> 3 H 1 IN4 HAB 1 0.072 1.0080<br> 4 CB 1 IN4 C20 1 0.423 12.0110<br> 5 NT 1 IN4 N4 1
0.145 14.0067<br> 6 H 1 IN4 HAF 1 0.072 1.0080<br> 7 H 1 IN4 HAE 1 0.072 1.0080<br> 8 CB 1 IN4 C6 2 0.000 12.0110<br> 9 CR61 1 IN4 C5 2
0.000 13.0190<br> 10 CR61 1 IN4 C1 3 0.000 13.0190<br> 11 CR61 1 IN4 C2 3 0.000 13.0190<br> 12 CR61 1 IN4 C3 3 0.000 13.0190<br> 13 CB 1 IN4 C4 3
0.000 12.0110<br> 14 CH1 1 IN4 C10 3 0.000 13.0190<br> 15 CH2 1 IN4 C14 4 0.131 14.0270<br> 16 C 1 IN4 C22 4 0.469 12.0110<br> 17 O 1 IN4 O3 4 -
0.576 15.9994<br> 18 OS 1 IN4 O4 4 -0.113 15.9994<br> 19 CH3 1 IN4 C8 4 0.089 15.0350<br> 20 CH2 1 IN4 C9 5 0.000 14.0270<br> 21 CH2 1 IN4 C11 5
0.000 14.0270<br> 22 CB 1 IN4 C12 5 0.000 12.0110<br> 23 CR61 1 IN4 C19 5 0.000 13.0190<br> 24 CR61 1 IN4 C17 5 0.000 13.0190<br> 25 CR61 1 IN4 C7 6
0.000 13.0190<br> 26 CR61 1 IN4 C13 6 0.000 13.0190<br> 27 CB 1 IN4 C15 6 0.000 12.0110<br> 28 CB 1 IN4 C16 7 0.423 12.0110<br> 29 NT 1 IN4 N1 7
0.144 14.0067<br> 30 H 1 IN4 HAH 7 0.072 1.0080<br> 31 H 1 IN4 HAG 7 0.072 1.0080<br> 32 NT 1 IN4 N2 7 0.145 14.0067<br> 33 H 1 IN4 HAD 7
0.072 1.0080<br> 34 H 1 IN4 HAC 7 0.072 1.0080<br><br><br>Thanks!!<br><br>Swapna<br>--<br>The logic of life lies exclusively neither in the most incredible<br>detail, nor in the most sweeping synopsis.
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</a><br></blockquote></div><br><br clear="all"><br>-- <br>Tsjerk A. Wassenaar, Ph.D.<br>Junior UD (post-doc)<br>Biomolecular NMR, Bijvoet Center<br>Utrecht University<br>Padualaan 8 <br>3584 CH Utrecht<br>The Netherlands<br>
P: +31-30-2539931 <br>F: +31-30-2537623