On Tue, May 27, 2014, Guqin Shi wrote:
>
> So my question is, here, readparm() can assure that my minimization step
> takes disulfide bond into account, right?
Yes.
>
>
> My second problem is:
> Is it common that minimization get stuck at some level of rmsg...?
>
> Here in the script, I set rmsg to 10^-4 and used XMIN method 3.
> 624 frames out of 2000 got stuck, which means they can never descend below
> 10^-4.
How bit is your system? Have you run more than 5000 steps?
....dac
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Received on Tue May 27 2014 - 17:30:03 PDT
