[gmx-users] problem in energy minimisation

[Pawan Kumar]

On Fri, Apr 24, 2009 at 4:13 PM, nitu sharma <sharmanitu35 at gmail.com> wrote:

> Dear Mark
>
>         After doing second step of inflategro  i.e compression step  when I
> did the enery minimisation  with nstep-10000 in parameter file  it
> terminated after 1547 steps and written that -
> Converged to machine precision,
> but not to the requested precision Fmax < 2000
>
> Double precision normally gives you higher accuracy.
>
> writing lowest energy coordinates.
>
> Steepest Descents converged to machine precision in 1547 steps,
> but did not reach the requested Fmax < 2000.
> Potential Energy  =  6.2109662e+05
> Maximum force     =  2.1254887e+04 on atom 6781
> Norm of force     =  7.1093488e+02
>
> Can u suggest me probable solution of this problem .I am unable to
> understand why this problem comes?


its because of clashes between the protein and the lipid molecules.....


>
>
> Thanks a lot
> Nitu Sharma
> Structural biology lab
> School of life Sciences
> Jawaherlal Nehru University
>
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