Hi,
On Wed, Apr 2, 2014 at 9:10 PM, Setyanto Md <stwahyudi.md.gmail.com> wrote:
>
> Then after this execute I got file : mwthermo.dat as an output (size : 2.2
> GB). It is a big output file.
>
That is a *very* big output file - how many atoms are you selecting? Be
aware that you will need at least as many trajectory frames (and ideally
more) as you have eigenvectors, otherwise 1 or more of your resulting
eigenvalues will be zero, which may affect the quasiharmonic analysis in
unexpected ways. Also, you should probably perform some sort of RMS-fit
prior to calculation of the matrix to remove overall rotation/translation
of your molecule (unless for some reason you want that reflected in the
resulting matrix).
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Thu Apr 03 2014 - 08:00:02 PDT
