Dear Justin It is obvious that emtol value can not be zero or negative. but you wrote in your email " For more sensitive calculations like free energy simulations and normal modes, you will want to minimize much more thoroughly (for NM, emtol < 1) and in double precision". what did you mean by saying emtol<1? Anyway, my question was: for free energy calculation in double precision, what should be the best value for emtol?
Best Regards Kiana On Monday, November 4, 2013 3:40 PM, Justin Lemkul <jalem...@vt.edu> wrote: On 11/4/13 3:29 AM, kiana moghaddam wrote: > Dear Justin > > Further to your previous email, I want to calculate free energy for DNA-ligand interaction. According to your answer, for more sensitive calculations like free energy simulations and normal modes, emtol should be lower than 1. As I understand, you mean that for these systems emtol should be 0 or negative. Is it really true? > I answered this yesterday: http://lists.gromacs.org/pipermail/gmx-users/2013-November/085136.html -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 gmx-users@gromacs.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
