On Tue, Jan 15, 2013, Kirill Nuzhdin wrote:
>
> Is it possible to run MD without LES but with q-spcfw force field?
It's certainly *possible*, but non-physical. I'm not sure I understand what
it is you are are trying to do (see below).
> my PBC system keeps exploding with ntb = 1
> and with ntb = 2
I don't think anyone can help without knowing more about how you prepared the
system in the first place, and what you mean by "exploding". (As a wild
guess, be sure you are imaging the resulting trajectory back to the primary
unit cell; all simulations will appear visually to "explode" if this is not
done. But this is wild guess, with extremely incomplete information.)
> >> 3. addles is failing with the following error:
> >> ---------------
> >> LES was applied to solvent, atom 34
> >> This is not allowed.
> >> ---------------
> >> Why is it not allowed?
> > This check is not applied if you are using LES to create pimd (path integral
> > MD) input. So it looks like your input to addles is missing the "pimd"
> > option(?).
>
> I'm not sure I understand what you mean by "using LES to create pimd"?
> As per manual: I used regular topology and coord. files and created
> addles.in script for addles.
At some point, I had the impression that you were trying to quantize some of
the nuclei, and were intending to run pimd simulations. If this is correct,
you need to use the pimd option to addles; if I am wrong, I apologize.
In either case, to get help you need to explain carefully exactly what you are
doing, and what errors or bad symptoms you encounter. Try to be specific
(don't say, e.g. "as per manual"), and try to find the simplest example that
illustrates the problem.
...regards...dac
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Received on Tue Jan 15 2013 - 17:30:02 PST
