> Thanks for your reply. > > I'm following the protocol of Diagnosing an unstable system. Corresponding > the first step I changed th nstxout to 1 for 3 times. > The first and second time I got error the same as before ( some interactions > seem to be assigned multiple times ) and it the warning as below was appeared: > > Warning: 1-4 interaction between 5 and 18 at distance 2.017 which is larger > than the 1-4 table size 2.000 nm > > For the third time, I did'nt get any error and the output files were > generated without any warning or error. > > > Is it acceptable to go on with these outputs? Why such a thing happened? Is > the system minimized sufficiently after 2 times? >
decrease your time-step Dr. Vitaly V. Chaban, 430 Hutchison Hall Dept. Chemistry, University of Rochester 120 Trustee Road, Rochester, NY 14627-0216 THE UNITED STATES OF AMERICA -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
