[gmx-users] about energy minimization

[David van der Spoel]

On Wed, 1 Jan 2003, nanyu101 wrote:

>Dear gmx-users,
>  Would you please tell me what's wrong with my system.The information is below:
>
>Back Off! I just backed up ener.edr to ./#ener.edr.2#
>Steepest Descents:
>   Tolerance         =  1.00000e+00
>   Number of steps   =        50000
>
>Stepsize too small (6.79872e-07 nm)Converged to machine precision,
>but not to the requested precision (1)
>
>writing lowest energy coordinates.
>
>Steepest Descents did not converge in 1654 steps
>  Potential Energy  =  1.40568e+02
>Maximum force:  2.89862e+00

Depends on your system. If you only have e.g. harmonic potentials the
energy will allways be positive. If you have many hydrogen bonds (i.e.
coulomb interactions the energy should be negative. Check the component of
the potential energy in teh log file.

>
>
>Why the maximum force is so little and energy is so large.
>
>Thanks.
>
>Best wishes,
>Xianhui Wu
>______________________________________
>
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