Dear Prof. Case,
Thanks for the response.
I just select backbone as masking. and The result is better than before.
This is the only warning :
===
Warning-- assumption of classical behavior for rotation
may cause significant error
====
I guess is right now.
I just curios. can we adjust the Temperature ? cause The Temperature only
set for 298.15 K ?
Thanks
Regards,
Setyanto
On Tue, Apr 8, 2014 at 11:08 PM, David A Case <case.biomaps.rutgers.edu>wrote:
> On Tue, Apr 08, 2014, Setyanto Md wrote:
> > Warning-- 10249 vibrations have low frequencies and may represent
> hindered
> > internal rotations. The contributions printed below assume that
> > these
> > really are vibrations.
> > warning: setting vibrational entropy to zero for mode 13999 with vtemp =
> > -271964833.912749
>
> I'm guessing(?) that you did a quasiharmonic analysis, but have fewer
> snapshots than you have degrees of freedom (i.e. than 3*natom).
>
> If so, you need to correct this, e.g. by having more snapshots, or by
> requesting fewer vibrational frequencies.
>
> For the future, it would be good for the code to trap this sort of error,
> but for now, you have to take care yourself.
>
> Of course, if my guess is wrong, then something else is going on.
>
> ....dac
>
>
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Received on Fri Apr 11 2014 - 02:30:02 PDT
