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
