Thank you David! I was out of work last week so I missed your reply. Sorry
to reply late. Thank you for your work!
Best,
Guqin
2014-06-12 16:39 GMT-04:00 David A Case <case.biomaps.rutgers.edu>:
> 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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--
Guqin SHI
The Ohio State University
College of Pharmacy
500 W. 12th Ave.
Columbus, OH, 43210
(614)688-3531
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Received on Tue Jun 17 2014 - 14:30:02 PDT
