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<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><span style="FONT-SIZE: 9.5pt; FONT-FAMILY: Arial">Hi all,</span></p>
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<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><span style="FONT-SIZE: 9.5pt; FONT-FAMILY: Arial">I am trying to study the properties of Argon by NVT simulation. The configuration file of Ar which I generated fills the half of simulation box (cuboid) with Ar atoms and rests nothing.
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<div class="MsoNormal" style="MARGIN: 0in 0in 0pt"><span style="FONT-SIZE: 9.5pt; FONT-FAMILY: Arial">After running the simulation I found that some regions of cubiod were highly packed with Ar compared to others. Then I tried g_energy to find out diffusivity and other parameters. But they were all giving average values.
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<div class="MsoNormal" style="MARGIN: 0in 0in 0pt"><span style="FONT-SIZE: 9.5pt; FONT-FAMILY: Arial">Can you please tell me the way of finding the diffusivity values within a small space eg. within a sphere, or box of some dimension, inside the simulation box.
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<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><span style="FONT-SIZE: 9.5pt; FONT-FAMILY: Arial">Ravi</span><span style="FONT-SIZE: 9.5pt; FONT-FAMILY: Arial"> </span></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><span style="FONT-SIZE: 9.5pt; FONT-FAMILY: Arial">IIT Kanpur</span></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><span style="FONT-SIZE: 9.5pt; FONT-FAMILY: Arial">India</span><span style="FONT-SIZE: 9.5pt; FONT-FAMILY: Arial"></span></p>