[gmx-users] Energy Minimize problem about converge
nanyu101
nanyu101 at sina.com
Tue Dec 24 09:11:15 CET 2002
Dear gmx-users,
When I run energy minimize,my system told me that it can converge.And my starting structure is formal.It's the information that system told:
Steepest Descents:
Tolerance = 1.00000e+02
Number of steps = 250000
Stepsize too small (9.79552e-07 nm)Converged to machine precision,
but not to the requested precision (100)
writing lowest energy coordinates.
Back Off! I just backed up hb.trr to ./#hb.trr.1#
Back Off! I just backed up hbem.gro to ./#hbem.gro.1#
Steepest Descents did not converge in 32 steps
Potential Energy = 1.49787e+04
Maximum force: 1.35434e+03
What's problem that I maybe falled in?
Thanks for your assistant.
Best wishes,
Xianhui Wu
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