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 <[EMAIL PROTECTED]>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 >> _______________________________________________ >> gmx-users mailing list gmx-users@gromacs.org >> http://www.gromacs.org/mailman/listinfo/gmx-users >> Please search the archive at http://www.gromacs.org/search before >> posting! >> Please don't post (un)subscribe requests to the list. Use the www >> interface or send it to [EMAIL PROTECTED] >> Can't post? Read http://www.gromacs.org/mailing_lists/users.php >> > > > -- > 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 > [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the www interface > or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- Arun Kumar
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