[gmx-users] question about the minimization
bcostescu at gmail.com
Thu Oct 18 11:51:56 CEST 2012
On Thu, Oct 18, 2012 at 10:53 AM,
<reisingere at rostlab.informatik.tu-muenchen.de> wrote:
> Steepest Descents converged to machine precision in 20385 steps,
> but did not reach the requested Fmax < 10.
> Potential Energy = -8.8805600e+05
> Maximum force = 3.2341940e+02 on atom 3050
> Norm of force = 2.0930219e+00
> I do not see why it can not reach a lower force.
Probably you run mdrun in single precision. To reach such low force
you normally need a double precision mdrun. Do you actually need such
a low force ? There were many messages on this subject from Justin on
this very list, please look them up.
Good luck with your simulations!
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