leila karami wrote:
Hi
I want to do energy minimization but follow subject is came up:
writing lowest energy coordinates.
Back Off! I just backed up ooo.gro to ./#ooo.gro.5#
Steepest Descents did not converge to Fmax < 2000 in 101 steps.
Potential Energy = -3.2421097e+05
Maximum force =
Hi Leila,
Where does it say that you encountered an error?
You also could've checked the wiki/mailing lists for this and found
that this is normal and sufficient for starting an MD simulation.
Cheers,
Tsjerk
On Wed, Nov 11, 2009 at 9:10 AM, leila karami wrote:
> Hi
>
> I want to do energy mini
Hi
I want to do energy minimization but follow subject is came up:
writing lowest energy coordinates.
Back Off! I just backed up ooo.gro to ./#ooo.gro.5#
Steepest Descents did not converge to Fmax < 2000 in 101 steps.
Potential Energy = -3.2421097e+05
Maximum force = 1.4766100e+04 on atom
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