[gmx-users] Re: Minimization not converging
jshultz at hydrogenathome.org
Thu Mar 12 16:01:13 CET 2009
I should have included some output
Step= 32, Dmax= 2.4e-06 nm, Epot= -1.03223e+05 Fmax= 3.87326e+06, atom= 25439
Step= 33, Dmax= 1.2e-06 nm, Epot= -1.03222e+05 Fmax= 3.87334e+06, atom= 25439
Stepsize too small, or no change in energy.
Converged to machine precision,
but not to the requested precision Fmax < 10
Double precision normally gives you higher accuracy.
You might need to increase your constraint accuracy, or turn
off constraints alltogether (set constraints = none in mdp file)
writing lowest energy coordinates.
Steepest Descents converged to machine precision in 34 steps,
but did not reach the requested Fmax < 10.
Potential Energy = -1.4354568e+06
Maximum force = 6.9535597e+10 on atom 25439
Norm of force = 4.5592896e+08
More details here.
On Thu, Mar 12, 2009 at 10:59 AM, Jack Shultz
<jshultz at hydrogenathome.org> wrote:
> I think that my minimization are not running long enough. I've been
> following the parameters in tutorials but it seems like they all die
> at 34 steps
> I've been using these tutorials
> Its been the same case for me regardless to whether I use Windows or
> Linux platforms. Are there settings I can use to make the simulation
> minimize longer or is this case where I need to have double precision
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