[gmx-users] protein falls apart in energy minimization

[Zhong Zheng]

Thanks. That solves the problem. But I still see this warning message:

Steepest Descents did not converge to Fmax < 10 in 201 steps.
Potential Energy  = -1.2866480e+05
Maximum force     =  3.4851584e+03 on atom 3683
Norm of force     =  6.3128883e+01

That means I should run longer energy minimization until it converges  
well and I don't see this error message. Is that right?
Thanks.

Zhong

On May 12, 2009, at 12:46 AM, Pawan Kumar wrote:

> hi,
>
> Defining a specific box size with -d option in editconf will help to  
> overcome this problem...
>
> Regards,
> Pawan
>
> On Tue, May 12, 2009 at 8:05 AM, Zhong Zheng <zhozheng at gmail.com>  
> wrote:
> hi all
>
> I am running Gromacs on a protein consisted of three chains. But no  
> matter how I tried, the protein always falls into three parts  
> (corresponding to each chain) after a simple 2000 steps energy  
> minimization. Can anyone help me please? Thanks.
>
> Zhong Zheng
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