Thanks for the quick reply. Could you give some examples of good and the currently recommended QM packages?
Best Regards Lukasz 2014-07-22 21:40 GMT+02:00 Justin Lemkul <jalem...@vt.edu>: > > > On 7/22/14, 3:37 PM, lswierczewski . wrote: > >> Dear GROMACS Users, >> >> I have a few questions: >> >> 1. Do GROMACS uses somehow possibilities of quantum mechanics? >> > > There is an interface to various QM packages, but there is no native > support for QM without external software. > > > 2. As a solvent I can use a vacuum? >> > > Vacuum is not a solvent, but you can certainly do vacuum simulations in > Gromacs. > > > 3. What are the limits to the size of the simulation is GROMACS (I mean >> here mainly for the maximum number of atoms in the simulation) >> > > The limit is based mostly on available memory, but Gromacs' memory > overhead is pretty low. People routinely do simulations with millions of > atoms. > > -Justin > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Ruth L. Kirschstein NRSA 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 > 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.