<title></title><meta name="GENERATOR" content="OpenOffice.org 2.0 (Linux)"><meta name="CREATED" content="20060118;19361600"><meta name="CHANGED" content="20060118;19565900">
        
        
        
        
        <style>
        <!--
                @page { margin: 2cm }
                P { margin-bottom: 0.21cm }
        -->
        </style>
<p class="western" style="margin-bottom: 0cm;">Hi all</p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<p class="western" style="margin-bottom: 0cm;">I work in a molecular
dynamic system : membrane carrier in a lipid bilayer (pope) + water</p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<p class="western" style="margin-bottom: 0cm;">the protein was insert
in pope lipid bilayer ...</p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<p class="western" style="margin-bottom: 0cm;">but now I have problems
with in execute <i>grompp</i>
</p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<p class="western" style="margin-bottom: 0cm;">I dowload e put correct
:</p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<p class="western" style="margin-bottom: 0cm;">pope.pdb and pope.itp
</p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<p class="western" style="margin-bottom: 0cm;">and Ii include the
files</p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<pre class="western"><i>lipid.itp, ffgmx.itp ffgmxnb.itp and ffgmxbon.itp</i></pre><p class="western" style="margin-bottom: 0cm;">
<br>
</p>
<p class="western" style="margin-bottom: 0cm;">I use gromacs 3.3 with
(GROMOS96 43a1 force field)</p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<p class="western" style="margin-bottom: 0cm;">My top file have :</p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<pre class="western">; Include forcefield parameters
#include "ffG43a1.itp"
and...
; topology for a pure POPE bilayer with 56 lipids and 8213 SPC water
; molecules
#include "ffgmx.itp"
#include "lipid.itp"
#include "pope.itp"
#ifdef FLEX_SPC
#include "flexspc.itp"
#else
#include "spc.itp"
#endif</pre><p class="western" style="margin-bottom: 0cm;">
<br>
</p>
<p class="western" style="margin-bottom: 0cm;">and when i run grompp i
have thsi message error</p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<p class="western" style="margin-bottom: 0cm;"><i>Program grompp,
VERSION 3.3</i></p>
<p class="western" style="margin-bottom: 0cm;"><i>Source code file:
topio.c, line: 385</i></p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<p class="western" style="margin-bottom: 0cm;"><i>Fatal error:</i></p>
<p class="western" style="margin-bottom: 0cm;"><i>Invalid order for
directive defaults, file ""ffgmx.itp"", line 4</i></p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<p class="western" style="margin-bottom: 0cm; font-style: normal;">But
I can not find error in this file in that line</p>
<p class="western" style="margin-bottom: 0cm; font-style: normal;"><br>
</p>
<p class="western" style="margin-bottom: 0cm;">ffgmx.itp :</p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<pre class="western"><i>#define _FF_GROMACS</i>
<i>#define _FF_GROMACS1</i>
<i><b>[ defaults ]</b></i>
<i>; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ</i>
<i>1 1 no 1.0 1.0</i>
<i>#include "ffgmxnb.itp"</i>
<i>#include "ffgmxbon.itp"</i>
</pre><p class="western" style="margin-bottom: 0cm;">
the error is line 4 : <span style=""><span style="font-style: normal;">[
defaults ]</span></span></p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<p class="western" style="margin-bottom: 0cm;">Some one can help me ?</p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<p class="western" style="margin-bottom: 0cm;">Thanks !</p>
<p class="western" style="margin-bottom: 0cm;"><br>
</p>
<p class="western" style="margin-bottom: 0cm;">Antonio Sérgio
Kimus Braz</p>