[gmx-users] convergence problem

[Justin Lemkul]

On 11/28/12 4:20 AM, Shine A wrote:
> Sir,
>
>     I am studying the dynamics of membrane proteins using KALP-15 in DPPC.
> Output of energy minimization step is like this.
>
>     Reached the maximum number of steps before reaching Fmax < 100
>
>   writing lowest energy coordinates.
>
>   Steepest Descents did not converge to Fmax < 100 in 20001 steps.
>   Potential Energy  = -2.3055431e+05
>   Maximum force     =  4.9160068e+02 on atom 3105
>   Norm of force     =  8.8015385e+00
> Is it wrong to do equilibration step further? and how to converge energy
> here?
>

I've never reached an Fmax < 100 for a membrane protein system.  Likely your 
result is stable enough to proceed.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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