[gmx-users] em error

[Arturas]

Hi,

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

Arturas