On 11/6/17 5:50 AM, Faezeh Pousaneh wrote:
Hi, I have a system containing similar charged atoms. So the total charge is not zero. Simulation results with cut-off coulomb seems reasonable, but using PME they are wrong (total columb potential is negative value which must be positive). Any idea why?
Cutoff electrostatics are a poor method to use. State of the art decades ago, but PME is the de facto standard. Why should the total electrostatic energy be positive in your case? What exactly is your system?
If I use counter-ions to neutralize the system, I am afraid the properties
You may not necessarily need counterions, but you'll have to explain more about what your system is (see my other post regarding the neutralizing background plasma).
-Justin
I am looking for (viscosity) will be influenced. Best regards
-- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.biochem.vt.edu/people/faculty/JustinLemkul.html ================================================== -- 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.
