[gmx-users] convergence error!!

[ireena bagai]

Dear all,
        When I am trying to minimize a solvated
peptide, using "CG" as an integrator and
nstcgsteep=100 with nsteps=500, I am encountering the
following error. What do the terms in it signify and
what could be the probable implication? Can anyone
help


Negative w:  -2.646243016704e+13
z=  -3.674686500000e+06
gpa=   9.830848585874e+05, gpb=   4.065340899482e+07
a=   0.000000000000e+00, b=   9.452861505974e-08
EpotA=  -2.907907617188e+04, EpotB= 
-2.907764843750e+04
Negative number for sqrt encountered
(-26462430167040.000000)
Terminating minimization

writing lowest energy coordinates.

Conjugate Gradients did not converge in 376 steps
  Potential Energy  = -2.90791e+04
Maximum force:  1.13885e+03


Thanks very much
regards
ireena.

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