Dear Sir,
You were right, the bond energy has in fact increased drastically from my
first step. I was running in pmemd.cuda earlier, now if I run in sander
ntwr=-1 does work.
Thanks
On Mon, Apr 8, 2013 at 5:18 PM, David A Case <case.biomaps.rutgers.edu>wrote:
> On Mon, Apr 08, 2013, Soumya Lipsa Rath wrote:
> >
> > I am trying to run a minimization after running normal MD. But I keep
> > getting the error
> >
> > .... RESTARTED DUE TO LINMIN FAILURE ....
>
> There are all kinds of reasons why this can happen...basically, the
> gradients
> and energies are not in sync. I note that you have a very large bond
> energy,
> but that may be OK. Without knowing more about your system setup and input
> files, it is hard to be of much help. You might want to try the xmin
> minimizer, but I'm guessing it will have problems as well.
>
> > I also tried ntwr=-1 to visualize the output restrt_nstep, but I didn't
> get
> > any output.
>
> I think ntwr is only turned on for MD, not minimization. (Not sure about
> that).
>
> ...dac
>
>
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Received on Mon Apr 08 2013 - 05:30:03 PDT
