nishap.pa...@utoronto.ca wrote:
<snip>
Near the end, the values are fluctuating around one. The reason I was
That would seem right to me.
trying to get density values was may be to try an understand if the
density computed by gromacs is different for just water system and
water+one methane system (i.e. gromacs calculates the density using the
box and total number of molecules in the box, which would be fine for
water system but for methane+water it would slightly be a little
different, no?) and may be normalize my rdf using the difference in the
density factor. Does that make sense?
See the manual, section 8.4, for the method Gromacs uses for computing RDF.
That's the second time I've posted that today.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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