Dear,<br><br>Thanks a lot Justin. I created a box containing mixed solution of 20 hexanol molecues and 20 octanol molecules in water. However, when I run grompp and mdrun commands, gromacs noticed errors with the topol.top file for this mixed system.<br>
<br>So please help me to create a suitable topol.top file to this system.<br><br>Thanks a lot.<br><br>Best regards,<br><br><br>Cuong<br><br><div class="gmail_quote">2011/11/7 Justin A. Lemkul <span dir="ltr">&lt;<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>&gt;</span><br>
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<br>
Justin A. Lemkul wrote:<br>
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<br>
<br>
cuong nguyen wrote:<br>
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Dear,<br>
<br>
I would like to create a solution of mix substances (hexanol and octanol) in water. I got top files and gro files of these alcohols from PRODRG server. However I do not know how to mix these top file to create topol.top file for this mixture.<br>

<br>
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<br>
Please read the tutorial:<br>
<br>
<a href="http://www.gromacs.org/Documentation/Tutorials#Heterogeneous_Systems" target="_blank">http://www.gromacs.org/<u></u>Documentation/Tutorials#<u></u>Heterogeneous_Systems</a><br>
<br>
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<br></div>
Also possibly useful:<br>
<br>
<a href="http://www.gromacs.org/Documentation/How-tos/Mixed_Solvents" target="_blank">http://www.gromacs.org/<u></u>Documentation/How-tos/Mixed_<u></u>Solvents</a><span class="HOEnZb"><font color="#888888"><br>
<br>
-Justin</font></span><div class="HOEnZb"><div class="h5"><br>
<br>
-- <br>
==============================<u></u>==========<br>
<br>
Justin A. Lemkul<br>
Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br>
MILES-IGERT Trainee<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<br>
jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | <a href="tel:%28540%29%20231-9080" value="+15402319080" target="_blank">(540) 231-9080</a><br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.<u></u>vt.edu/Pages/Personal/justin</a><br>
<br>
==============================<u></u>==========<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br><div>Nguyen Van Cuong</div>
<div>PhD student - Curtin University of Technology</div>
<div>Mobile: (+61) 452213981</div>
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