[gmx-users] Forming a micelles

[Arun kumar]

Hello there...
                    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.

Arun

On Tue, Sep 23, 2008 at 10:46 AM, David van der Spoel
<spoel at xray.bmc.uu.se>wrote:

> Chih-Ying Lin wrote:
>
>> Hi
>> I heard that it takes very long to see a micelle forming.
>> How long should be the simulation time to see the micelle forming?
>> How many nanoseconds to put on the simulation?
>>
>>
>> Is there any particular difference to simulate the micelles than other
>> system?
>> My simulation steps are
>> 1. prepare the topology files and coordinate files for the water and the
>> solute
>> 2. do the minimisation
>> 3. generate the simulation box
>> 4. put water and solute together
>> 5. run MD with longer simulation time
>>
>
> @Article{ Marrink2000a,
>  author =       "S. J. Marrink and D. P. Tieleman and A. E. Mark",
>  title =        "Molecular dynamics simulation of the kinetics of
>                  spontaneous micelle formation",
>  journal =      "J Phys Chem B",
>  year =         2000,
>  volume =       104,
>  pages =        "12165-12173"
> }
>
>
>
>
>> Thank you
>> Lin
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>
>
> --
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596,          75124 Uppsala, Sweden
> phone:  46 18 471 4205          fax: 46 18 511 755
> spoel at xray.bmc.uu.se    spoel at gromacs.org   http://folding.bmc.uu.se
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>
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-- 
Arun Kumar
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