On 1/15/14, 7:14 AM, rajat desikan wrote:
Hi All, I was wondering about the long range electrostatics while calculating single point energies. I did a cursory calculation for a protein in water (PME) and found that the LR electrostatic terms were zero. I know that the per-particle decomposition of the LR electrostatics is non trivial. I was wondering if there is a way to do it in Gromacs?
Was the Coul-recip term actually zero, or were you looking at Coul-LR? The two terms mean very different things.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. 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 ================================================== -- 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.
