<div dir="ltr">Hello there...<br> I carried out simulations of mixture of cationic surfactants, fatty alcohols and water with various ratios of surfactant/alcohol. Usually for a system of 100 surfactants +100 co-surfactants + 4000 water molecules, it took 3 x 600 ps to see the micelles and other structures forming from random configurations. <br>
<br>Arun<br><br><div class="gmail_quote">On Tue, Sep 23, 2008 at 10:46 AM, David van der Spoel <span dir="ltr"><<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="Ih2E3d">Chih-Ying Lin 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 heard that it takes very long to see a micelle forming.<br>
How long should be the simulation time to see the micelle forming?<br>
How many nanoseconds to put on the simulation?<br>
<br>
<br>
Is there any particular difference to simulate the micelles than other system?<br>
My simulation steps are<br>
1. prepare the topology files and coordinate files for the water and the solute<br>
2. do the minimisation<br>
3. generate the simulation box<br>
4. put water and solute together<br>
5. run MD with longer simulation time<br>
</blockquote>
<br></div>
@Article{ Marrink2000a,<br>
author = "S. J. Marrink and D. P. Tieleman and A. E. Mark",<br>
title = "Molecular dynamics simulation of the kinetics of<br>
spontaneous micelle formation",<br>
journal = "J Phys Chem B",<br>
year = 2000,<br>
volume = 104,<br>
pages = "12165-12173"<div class="Ih2E3d"><br>
}<br>
<br>
<br>
<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br>
Thank you<br>
Lin<br>
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</blockquote>
<br>
<br></div>
-- <br>
David.<br>
________________________________________________________________________<br><font color="#888888">
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,<br>
Dept. of Cell and Molecular Biology, Uppsala University.<br>
Husargatan 3, Box 596, 75124 Uppsala, Sweden<br>
phone: 46 18 471 4205 fax: 46 18 511 755<br>
<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a> <a href="mailto:spoel@gromacs.org" target="_blank">spoel@gromacs.org</a> <a href="http://folding.bmc.uu.se" target="_blank">http://folding.bmc.uu.se</a><br>
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++</font><div><div></div><div class="Wj3C7c"><br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Arun Kumar<br>
</div>