On 7/21/16 11:20 PM, kar...@shell.com wrote:
Hello Justin! In recent literature, a pseudo-supercritical path has been used to model the melting point of crystals. To do so, the molecule starts in the liquid state, (1) has the intermolecular forces scaled down (which I did using lambda and free energy techniques), (2) the volume of the box is reduced to that of the solid state, (3) an external potential field is introduced, and then (4) the field is removed and the IMF are restored. Does GROMACS have the capacity to introduce an FCC lattice of 3D Gaussian Wells (step 3)? I know this is also supposed to use lambda-integration as well, but I do not know what the syntax is for the mdp file.
If an option isn't here: http://manual.gromacs.org/documentation/5.1.3/user-guide/mdp-options.html or in the printed manual, it doesn't exist.
-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.
