Please keep the discussion on the mailing list.
On 5/30/15 8:44 AM, mohsen shahlaei wrote:
Dear Justin, Thanks, could you please explain what is difference between Cut-off and PME in calculation of electrostatic interactions
Simply, a cutoff is what it says it is - a plain truncation at a finite distance. For electrostatics, this is very crude and shouldn't be used in modern simulations. For your system, which has no charges, it doesn't matter. PME takes long-range interactions into account. The full description of PME and why people generally use it is way beyond what I'm will to type out, so suffice it to say you should be reading the description of the algorithm in the manual and the citations provided therein.
-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.
