On 11/15/13 8:25 AM, Williams Ernesto Miranda Delgado wrote:
Hello I made a rerun on a MD simulation using Reaction-Field-zero for electrostatics. When I analyze the *.edr file with g_energy, there appears Coul-SR and Coul-14. How can I get the Coulomb long range term? This is very important for making LIE calculations.
By definition, with RF-zero, the potential is zero beyond the cutoff. There cannot be a long-range term.
-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.org_gmx-users mailing list gromacs.org_gmx-users@maillist.sys.kth.se https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
