On 1/23/14, 6:15 PM, jhosamelly wrote:
So I did the martini tutorial in lipid bilayer. I now have a dspc lipid bilayer model. What I want to do is to change the temperature and pressure and see the effect of this on the dspc lipid bilayer. How should I do this?? Which part of the md.mdp file should I change?
Manual sections 7.3.14 and 7.3.15 cover temperature and pressure coupling. That's a good place to start.
Another question, what if I want to look for the pressure at which most of the water will be out of the bilayer. And I want to view the extraction of water from the bilayer. How should I do that?
Isn't water normally excluded from the interior of the membrane? Perhaps I don't understand your question. If you're trying to find the pressure at which something happens, the most obvious approach is to systematically vary the pressure until you observe the desired behavior.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 601 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
