See http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00397 for an example of a PSCP in GROMACS (although it was from crystal to crystal). It takes series of different .mdps to do it.
On Fri, Jul 22, 2016 at 5:34 AM, Justin Lemkul <jalem...@vt.edu> wrote: > > > 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. -- 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.