[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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