I might be wrong here, but my expectation is that nowadays you should not do anything explicitly in this regard. The compensating charge is automatically applied.
Dr. Vitaly V. Chaban On Sat, Nov 30, 2013 at 5:14 PM, Benrezkallah Djamila <benrezkal...@gmail.com> wrote: > Dear gmx_users, > My question is about the coulomb LR contribution with PME, I can't access > to david's original post treating this subject in the mailing list ( > http://www.gromacs.org/pipermail/gmx-users/2002-May/001455.html) if it > exists, because some links are disabled.If any one can send me the page? > I'm working on a protein in explicit solvent (water) at different > concentration of salt (NaCl).I need to calculate coulomb LR energy > interaction between some residues and Cl-/Na+. > My question is :should I turn off the charge correction ( when calculating > electrostatics for no neutral system),and how to do it? or it has a small > contribution to the energy, and I have no worry about it. > > I hope find answers in your replies. > > respectively, > Djamila Benrezkallah > University of Oran > -- > 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. -- 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.
