Moeed wrote:
Dear users,
I have created radial distribution function plot for Carbon atoms in a
system containing polymer chains. I see some little jumps between first
and second peak.
I need your help to comment on how this behavior can be justified (or if
the plot is wrong).
g_rdf -f *.trr -s *.tpr -o *.xvg -n *.ndx –b xxx
How long is the sampling? In the absence of -e and with -b being hidden from us
for some unknown reason, it's hard to guess. I'd say your simulation just isn't
fully converged, although for complex systems that can be a challenge anyway.
Nothing unusual.
-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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