[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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