On 9/26/12 1:12 PM, lina wrote:
On Thursday 27,September,2012 12:55 AM, Stelios Karozis wrote:
Thanks for the suggestion.
I just tried and the problem presists.
Just to be clear, the right way is to use the g_covar.trr file, correct?
-f traj.trr Input Full precision trajectory: trr trj cpt
Here the full precision means double precision? I see you use single
precision.
I have never tried this one, perhaps someone else may give you some
suggestions.
Full precision and double precision are different, though not completely
unrelated in a sense. You can have a single- or double-precision .trr file that
is still full precision, all it means is that a different number of decimal
points are saved. A .trr has greater precision than an .xtc (independent of a
single- or double-precision calculation) simply because it stores more decimal
places.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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