On 7/3/12 8:25 AM, reising...@rostlab.informatik.tu-muenchen.de wrote:
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?
Just set emtol to some unreasonably low value, and mdrun will end with this
message (which is not really an error):
http://www.gromacs.org/Documentation/Errors#Stepsize_too_small.2c_or_no_change_in_energy._Converged_to_machine_precision.2c_but_not_to_the_requested_precision
You can set emstep to whatever size you like to reach this point.
-Justin
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
--
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Justin A. Lemkul, Ph.D.
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Department of Biochemistry
Virginia Tech
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jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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========================================
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
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