Hi, Form the begining to 50000 steps, during EM, all exit in atom 8524, how do I check it further? I mean, from which parts to examine? I also switched to double version to run the EM.
.... Step=42296, Dmax= 2.9e-10 nm, Epot= -2.17267e+05 Fmax= 1.49514e+04, atom= 8524 ... Step=42313, Dmax= 2.0e-10 nm, Epot= -2.17267e+05 Fmax= 2.23506e+04, atom= 8524 ... Step=50000, Dmax= 1.7e-10 nm, Epot= -2.17267e+05 Fmax= 2.89751e+04, atom= 8524 writing lowest energy coordinates. Steepest Descents did not converge to Fmax < 1000 in 50001 steps. Potential Energy = -2.17266924593509e+05 Maximum force = 2.89751132744731e+04 on atom 8524 Norm of force = 2.18622026854678e+02 Thanks for any advice, -- Best Regards, lina -- 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
