[gmx-users] about energy minimization

nanyu101 nanyu101 at sina.com
Wed Jan 1 04:03:05 CET 2003


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


Why the maximum force is so little and energy is so large.

Thanks.

Best wishes,
Xianhui Wu
______________________________________

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