On Thu, May 29, 2014, Guqin Shi wrote:
>
> I didn't receive any reply from moderator. I upload .nab, .job, .prmtop,
> .pdb, and .out file for one of my stuck frame in my dropbox public folder.
> You can see in .out file, starting from 3000+ step, it keeps at a single
> rmsg and the energy remains unchanged.
>
> https://www.dropbox.com/sh/sa06jqcrciyjppp/AACBNlWwmaFuYWCvNdVunHrya
I haven't forgotten about this, but I haven't solved the problem either.
You may have to look closely at what might be different between frames that
work and those that get stuck (happens to me, too, even with Newton Raphson
minimization.) You might try turning off GB to see that changes the behavior.
But I don't have any obvious ideas. Maybe Dan Roe (or others)
will see something I've missed.
...regards...dac
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Received on Thu Jun 12 2014 - 14:00:03 PDT
