[gmx-users] mdrun help!

[Erik Lindahl]

A small note:

Gromacs-3.2 is usually able to minimize things much further if you use 
"cg" or "l-bfgs" integrators...

If you're only doing it as a preparation for MD it doesn't matter - 
your current energy seems fine.

Cheers,

Erik

On Feb 2, 2004, at 10:56 AM, Andreas Kukol wrote:

> This is perfectly normal, the energy minimisation worked fine. The 
> molecule has been energy minimised up to the available precision of 
> your computer.
>
> To avoid this message you could increase the requested precision, 
> although this is not necessary.
>
> Andreas Kukol
>
>>>> ankurgup at iitk.ac.in 02/02/2004 23:06:14 >>>
> Dear Gromacs Users,
> I am doing the simulation of protein 1qhk in water and after running 
> the
> mdrun command(with Number of steps, nsteps = 10000 in .mdp file) it is
> showing the following text in .log file.
>
> "Stepsixe too small(6.24632e-07 nm)Converged to machine precision,but 
> not to
> the requested precision(2000)
> Steepest Descents did not converge in 212 steps
> Potential Energy = -5.11298e+05
> Maximum force: 4.76636e+05"
>
> Please suggest me what should I do?
>
> Sincerely
> Ankur Gupta
>
>
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