Hi, I´m getting the following notes when using grompp to generate the tpr file. My system is a protein in water. I already checked the topology file and the sum of my charges are -13. Should I ignore it? Why is it assuming that value?
NOTE 1 [file OmpC.top, line 23461]: System has non-zero total charge: -13.000002 Total charge should normally be an integer. The second note is the following. Largest charge group radii for Van der Waals: 0.250, 0.244 nm Largest charge group radii for Coulomb: 0.084, 0.084 nm NOTE 2 [file min0.0.mdp]: The sum of the two largest charge group radii (0.494582) is larger than rlist (1.000000) - rvdw (0.900000) Thank you in advance, Sonia Aguilera Graduate student-Chemical Engineering Department Universidad de los Andes Colombia -- 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