Antonia V. skrev:
Dear all,
I am simulating a binary system of two non mixing components (5CB and
water using version 4-0-3; the whole equilibrated trajectory is about
300ns).
I want to calculate the rdf of the centers of mass of 5CB using the
command
g_rdf -f traj300.xtc -rdf mol_com -o rdf_com_300.xvg -noxvgr.
The problem is that the rdf I am getting does not approach zero at
long distances. Is there a way to correct that?
Thank you in advance for your help,
Antonia
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But it should not, should it? The rdf normally approaches one for long
distances.
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-----------------------------------------------
Erik Marklund, PhD student
Laboratory of Molecular Biophysics,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4537 fax: +46 18 511 755
er...@xray.bmc.uu.se http://xray.bmc.uu.se/molbiophys
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