On 9/11/15 11:46 AM, Ebert Maximilian wrote:
Thanks for the reply. I think I can simulate it now. The only thing I don’t understand and this is in reference to my other post: OPLS/AA parameters for 2-propanol How can the self-diffusion coefficient be a good measure for testing my parameters if for TIP3P water the self-diffusion coefficient ist 6 x 10^-9 m2 s-1 but the experimental value is around 2.3 x 10^-9 m2 s-1. So if even for a highly used water model the coefficient doesn’t fit how can I make any assumption about the quality of my parameters for 2-propanol?
Just because one molecule has flawed parameters doesn't mean you shouldn't consider this as viable target data for other molecules. Diffusion constant is but one of many properties you need to look at if you want a valid model of propanol (or any molecule) - neat liquid structure, density, diffusion, DHvap, dipole moment, etc.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- 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.
