Dear Gromacs users, I tried to do the simulation of a single molecule in cyclohexane, I'm using gromos 53a6 force field for both molecules. i did all the minimization steps. After npt, I runned for 25 000 000 steps. just after around 100 000 steps, the system stops and i got this fatal error:
Fatal error: A charge group moved too far between two domain decomposition steps This usually means that your system is not well equilibrated Then I back again to npt step to equilibrate for longer time as the error message said to me, I equilibrate for 500 000 steps instead of 250000 steps setted in the mdp file, but again I got the same error. What should I do to overcome this problem? Thank you very much -- 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
