[gmx-users] em error

Arturas a3arzi at vaidila.vdu.lt
Sat Apr 17 14:46:01 CEST 2004


I've modified HEME with indtroduction of oxygen bound to Fe.
After energy minimisatio heme's Fe atom moves out of plain and
something wrong gets with energies (below).

What should be corrected ?


Steepest Descents:
   Tolerance (Fmax)   =  1.00000e+01
   Number of steps    =         1000
Step=    0, Dmax= 1.0e-02 nm, Epot=  3.78328e+04 Fmax= 2.37846e+04, atom= 32
Step=    1, Dmax= 1.0e-02 nm, Epot=  3.33627e+04 Fmax= 1.72569e+04, atom= 17
Step=   13, Dmax= 8.9e-02 nm, Epot= -1.23349e+03 Fmax= 5.51360e+04, atom= 16
Step=   14, Dmax= 1.1e-01 nm, Epot= -3.98029e+16 Fmax= 3.52754e+18, atom= 16
Step=   17, Dmax= 3.2e-02 nm, Epot= -3.30725e+18 Fmax=         inf, atom= 230
Step=   33, Dmax= 1.2e-06 nm, Epot=          nan Fmax= 0.00000e+00, atom= 0
Stepsize too small, or no change in energy.
Converged to machine precision,
but not to the requested precision Fmax < 10

Steepest Descents converged to machine precision in 34 steps,
but did not reach the requested Fmax < 10.
Potential Energy  = -3.3072455e+18
Maximum force     =            inf on atom 230
Norm of force     =            nan


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