[gmx-users] energy minimization

flavia at lncc.br flavia at lncc.br
Fri Nov 5 19:33:53 CET 2004

Hi everybody,

I'm a new gromacs user and I am having problems while trying to minimize energy.
 I have a system with Protein + TFE + water and only get the same kind of

Steepest Descents converged to machine precision in 113 steps,
but did not reach the requested Fmax < 100.
Potential Energy  = -1.59634647278947e+13
Maximum force     =  1.11162275955399e+25 on atom 469
Norm of force     =  1.57207198280386e+25

I'd like to know how can I improve results, once I can only realize a molecular
dynamics after the system is reasonably stable.

I'd appreciate any help.



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