There are no problems to have ions while using Reaction-Field treatment.
Dr. Vitaly V. Chaban On Mon, Nov 11, 2013 at 7:06 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 11/11/13 12:08 PM, Williams Ernesto Miranda Delgado wrote: >> >> Hello >> If I did the MD simulation using PME and neutralized with ions, and I want >> to rerun this time with reaction field zero, is there any problem if I >> keep the ions? This is for LIE calculation. I am using AMBER99SB. > > > Why do you think it necessary to delete them? > > -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 > > ================================================== > -- > gmx-users mailing list email@example.com > http://lists.gromacs.org/mailman/listinfo/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 -- gmx-users mailing list firstname.lastname@example.org http://lists.gromacs.org/mailman/listinfo/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