On Sat, Mar 8, 2008 at 11:37 PM, Kristina Woods <[EMAIL PROTECTED]> wrote: > Hello:
Hello Kristina > > I am interested in running simulations on (binary) mixtures of n-alkanes > with the hope of learning something more about phase separation in the > mixtures. One of the things that I would like to do is to try to somewhat > mimic the experiments that we do in the lab by initially keeping the system > at a temperature above the melting point of the two different n-alkanes and > then rapidly cooling the system in a single step (quenching) to place the > system in an unstable state. Does anyone happen to know how or if it is > possible to set up such a simulation? Particularly the rapid cooling part? > I would be curious to hear any comments or advice for setting up and > carrying out such a simulation. I think the best approach here will be to use a "modified" simulated annealing. I said "modified" because usually you'd like the cooling stage of the annealing to be as slow as possible (similar as when you grow a crystal); so in your case you could perform a simulation of your system by heating it up to a target temperature and then by using a few steps of simulated annealing cool it down. I'm not sure about how to perform simulated annealing in gromacs, though. I guess we'll wait for the input of other users here :) Cheers, Michel > > Thank you, > > Kristina > > _______________________________________________ > gmx-users mailing list [email protected] > 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 > _______________________________________________ gmx-users mailing list [email protected] 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
