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<br>Hi Tanos,
<p>I got it with GROMOS96, so I think it is possible with GROMACS as well!
<p>Maybe, the drug it is not a residue in the GROMACS residue database,
so it cannot be recognized by grompp.
<p>Hope this help
<p>Good luck,
<p>with best wishes,
<p>Ruben
<br>
<br>
<p>"Tanos C. C. França" wrote:
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<div class="MsoNormal"><span style='font-size:10.0pt;
font-family:Arial;mso-ansi-language:PT-BR'><span style='mso-tab-count:1'></span><span
class=SpellE><font face="Arial"><font size=-1>Hi</span><span class=SpellE>folks</span>,</font></font><o:p></o:p></span></div>
<div class="MsoNormal"><span style='font-size:10.0pt;
font-family:Arial;mso-ansi-language:PT-BR'><span style='mso-tab-count:1'></span></span><span lang=EN-US style='font-size:10.0pt;font-family:Arial'><font face="Arial"><font size=-1>Is
it possible to perform a <span class=SpellE>em</span> of a drug alone
(do not docked into a <span class=GramE>protein ???</span>) in <span class=SpellE>gromacs</span>
?? I have been trying <span class=GramE>but <span
style='mso-spacerun:yes'></span><span class=SpellE>grompp</span></span>
do not recognize the .top file I generated in the PRODRG server. Is there
any other way of generating the .top file of my <span class=GramE>DRG
??????</font></font></span><o:p></o:p></span></div>
<p class="MsoNormal"><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'><span style='mso-tab-count:1'></span><font face="Arial"><font size=-1>Thanks
a lot in advance.</font></font><o:p></o:p></span>
<p class="MsoNormal"><span lang=EN-US style='font-size:
10.0pt;font-family:Arial'><span style='mso-tab-count:1'></span><span
class=SpellE><font face="Arial"><font size=-1>Tanos</span>
C. C. Franca.</font></font><o:p></o:p></span></div>
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<pre>--
___________________________________________
Rubén Martínez-Buey. PhD student
Protein Function and Structure Dept. Lab. 352
Centro de Investigaciones Biológicas (CIB-CSIC)
C/ Velázquez, 144, 28006 MADRID (SPAIN)
Tlf: +34-91-561 18 00 ext. 4380
Fax: +34-91-562 75 18</pre>
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