[gmx-users] results of energy minimization

[Per Larsson]

Hello!

Check out
http://wiki.gromacs.org/index.php/Errors#Stepsize_too_small.2C_or_no_change_in_energy._Converged_to_machine_precision.2C_but_not_to_the_requested_precision

Cheers
/Per


12 mar 2008 kl. 11.58 skrev s lal badshah:

> Dear gromacs experts,
> I have run the energy minimization of a protein.With the tail  
> command it shows the following results:
> ahmad at uop:~/protein> tail -15 md.log
>  NS-Pairs                         94.365846     1981.682766    20.0
>  Reset In Box                      0.569385        5.124465     0.1
>  Shift-X                           0.569310        3.415860     0.0
>  CG-CoM                            0.190785        5.532765     0.1
>  Bonds                             0.394530       16.964790     0.2
>  Angles                            0.253320       41.291160     0.4
>  Propers                           0.009855        2.256795     0.0
>  RB-Dihedrals                      0.086835       21.448245     0.2
> -----------------------------------------------------------------------
>  Total                                          9893.632954   100.0
> -----------------------------------------------------------------------
>
>                NODE (s)   Real (s)      (%)
>        Time:     15.000     15.000    100.0
> Finished mdrun on node 0 Wed Mar 12 12:50:59 2008
> I have check the em.log file, which shows the following data:
>
> Steepest Descents converged to machine precision in 15 steps,
> but did not reach the requested Fmax < 1000.
> Potential Energy  = -1.9742134e+21
> Maximum force     =  4.1648520e+06 on atom 1934
> Norm of force     =  5.6557945e+06
> Is the energy minimization finished or not? when I use the top  
> command the values fluctuates.As there any specific value or  
> notation below the command name from which I know that energy  
> minimization is running or finished.As in amber software the word  
> sander is written below the command when check with "top ".Here X is  
> written.
> Regards,
> Lal badshah.
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