On Wed, Jul 27, 2011 at 7:29 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > lina wrote: >> >> 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. >> > > Open your structure in a visualization program and look at what it might be > clashing with
Thanks, I checked before. > > -Justin > >> .... >> 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, >> > > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > 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 > -- 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
