Ah okey. Yes sorry that was a typo...I ment nsteps. So but is there a possibility to define a minimal step size so that the minimization ends when the energy does not changes much any more?
> > > On 7/3/12 8:11 AM, reising...@rostlab.informatik.tu-muenchen.de wrote: >> Hi everybody, >> is it correct when I set the >> nstep = -1 and >> emtol = $number >> >> that the minimization goes as long as the energy difference between the >> previous step and this step is not lower as $number. And that there is >> no >> maximal stepsize? >> > > No. The value of emtol is the target for the maximum force to define > convergence, not the difference between previous and current steps, and > it's not > an energy term, it's force. The maximum step size is always set in > emstep. > What's more, "nstep" is not a correct keyword, but "nsteps" is. > > -Justin > > -- > ======================================== > > Justin A. Lemkul, Ph.D. > Research Scientist > 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 > * 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 > -- 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
