[gmx-users] convergence error!!

ireena bagai ireena_b at yahoo.com
Sat Aug 10 12:04:41 CEST 2002

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

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= 
Negative number for sqrt encountered
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

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