Hi, On Sun, Sep 13, 2009 at 8:55 AM, Vitaly V. Chaban <vvcha...@gmail.com> wrote: >> before energy minimization step , I performed the preprosessing step using >> grompp . However, there’s a note that : System has non-zero total charge: >> 2.570000e+00 “. >> why the total charge of system is not an integer? > > The charge is too big to be the result of rounding. The first question > is: what charge (integer) of the system do you expect? May the value > you report here occur due to the wrong force field you apply?
No. No force field should yield a partial charge for a molecule. It should always end up integer. Here, either a hand made topoloy was used, which was not set up properly, or a wrong choice was made somewhere, probably pertaining to the termini (Zwitter ion in stead of charged?). Cheers, Tsjerk -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 _______________________________________________ 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/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/mailing_lists/users.php
