David Mobley wrote:
Also, I think your argument is backwards: steepest descents should
work better (but slower) the smaller the step size, I think. If steps
are too big it won't be able to move down the gradients accurately
enough and risks not being able to find the minimum. The smaller the
steps are the more accurately it should be able to find the minimum.
However should you find yourself on a very flat area of the PES, then
the smaller the step size, the closer it will look to flat, and thus to
have converged to a stationary point. "Flat" is of course relative to
the step size....
Mark
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
