On 6/27/15 8:48 AM, Marzieh Saeedi Masineh wrote:
Hi all I want to calculate free energy of solvation for a leucine and some other aminoacids individually,according to Justin tutorial : methane in the water. Is it reasonable to follow that method for free energy determination of one amino acid?
Yes, provided you also do the charge transformation. The methane example is clearly defined as a van der Waals transformation; that is not a full hydration free energy.
-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.
