Dear gmx users, When I using the drude oscillator model in gromacs, using the SWM4-NDP forcefield with ions in it. I have this kind of problem. Which will cause the calculation failed.
Can you give me some advice. ================================================================= step 11868: EM did not converge in 200 iterations, RMS force 0.023 step 11869: EM did not converge in 200 iterations, RMS force 18.636 step 11870: EM did not converge in 200 iterations, RMS force 66.602 step 11871: EM did not converge in 200 iterations, RMS force 144.795 step 11872: EM did not converge in 200 iterations, RMS force 248.523 step 11873: EM did not converge in 200 iterations, RMS force 365.245 step 11874: EM did not converge in 200 iterations, RMS force 495.880 step 11875: EM did not converge in 200 iterations, RMS force 645.000 step 11876: EM did not converge in 200 iterations, RMS force 815.454 step 11877: EM did not converge in 200 iterations, RMS force 1005.874 step 11878: EM did not converge in 200 iterations, RMS force 1195.862 step 11879: EM did not converge in 200 iterations, RMS force 1369.763 step 11880: EM did not converge in 200 iterations, RMS force 1517.957 step 11881: EM did not converge in 200 iterations, RMS force 1591.082 step 11882: EM did not converge in 200 iterations, RMS force 1581.652 -- Yi Yao Graduate Student Chemistry Department Caudill 006 University of North Carolina at Chapel Hill Email: [email protected] wywyzforever -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
