On 25 Mar 2015, at 11:43, rahul dhakne <rahuldhakn...@gmail.com<mailto:rahuldhakn...@gmail.com>> wrote:
NOTE 1 [file topol.top, line 44]: System has non-zero total charge: -163.000000 Total charge should normally be an integer. See http://www.gromacs.org/Documentation/Floating_Point_Arithmetic for discussion on how close it should be to an integer. As the system is highly negatively charged it would have caused the structure to distort or it could be an artifact of visualization software?? Hi Rahul, Possibly both, but that kind of net charge is likely to cause it to deform in the gas phase where the effective dielectric constant is much lower than in solution. Do you have mass-spectrometry data for the complex? If so, what is the charge? Erik -- 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.
