[gmx-users] Re: Forming a micelles

Arun kumar arun.target at gmail.com
Fri Sep 26 13:00:15 CEST 2008

Dear Lin,
             Actually I chose the concentration randomly and viewed the
pictures. I used united atom force field. Surfactant is Behenyl trimethyl
ammonium chloride and co surfactant is stearyl alcohol. I did carry out
simulations for 4 different concentrations. I did not carry out simulations
to find out what is CMC.

For the system size I mentioned...  I carried out simulations for 600 ps
from random configurations. And then I checked pictures and also checked
energies and other properties. And once again started from the final
configuration of the first simulation for next simulation (another 600 ps).
Similar way Third simulation.. In the last 600 ps I observed Micelle
formation and also energies and properties are constant over some 300 ps.

Only through visualization only I observed micelle formation.

With regards,

On Wed, Sep 24, 2008 at 10:45 PM, Chih-Ying Lin <chihying2008 at gmail.com>wrote:

> Hi
> Would you please say more about your system?
> How do you design / decide your simulation size of 100 surfactants +100
> co-surfactants + 4000 water molecules??
> How many surfactants will form a micelle?
> How many atoms does one surfactant have?
> How many atoms does one co-surfactant have?
> Do you start from the critical micelle concentration?
> You mentioned that it took 3 x 600 ps to see the micelles.
> Do you mean that you have 3 computers to do the parallel simulation?
> How long does it take to simulate 600 ps?
> Do you visualize the whole 600 ps-image and SEE the micelle?
> Or, other technique to KNOW the surfactants forming the micelles
> without visualizing the system?
> Thank you
> Lin
> 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

Arun Kumar
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