On 8/5/14, 7:39 AM, Sanku M wrote:
Hi I need to run MD of a charged macromolecule in gas-phase or in vaccum. I was wondering if I use no periodic boundary condition ( i.e. setting pbc=no and ns_type=simple), can I get away with non-ewald type electrostatics method ( i.e. by using a very large cut-off like 3 or 4 nm for electrostatics ) ? In this case, I wanted to minimize the computing expense associated with PME electrostatics.
Infinite cutoffs would be more common. -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.
