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On 14/04/2011 2:53 PM, Moeed wrote:
<blockquote
cite="mid:BANLkTinqk=YUmCSawBSErw3pN6pFzFYWSQ@mail.gmail.com"
type="cite"><br>
<br>
<div class="gmail_quote">On 13 April 2011 17:14, Mark Abraham <span
dir="ltr"><<a moz-do-not-send="true"
href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span>
wrote:<br>
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<div class="im">On 14/04/2011 4:36 AM, Moeed wrote:<br>
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Hello everyone,<br>
<br>
I have encountered a strange behavior while compressing a
pure system.<br>
<br>
I am applying 100 bar pressure with PME and it turned out
that this pressure leads to density of 20 SI. Changing PME
to SHIFT compresses the system to density of above 600
SI!! and I should add that PME and shift on my system give
essentially identical results ( I mean all those
properties listed in g_energy)<br>
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Why are you changing units of pressure mid-sentence?</blockquote>
<div><br>
Thanks Mark. I am trying two different runs using shift and
PME and use the same input files..just to see the difference
between these two coulomb types.. <br>
</div>
</div>
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<br>
For a hydrocarbon system, which is not strongly charged, it won't
matter much.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:BANLkTinqk=YUmCSawBSErw3pN6pFzFYWSQ@mail.gmail.com"
type="cite">
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<div class="im"><br>
<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt
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Also, when I take a configuration from a run which is
compressed to a higher density which is still off the
desired density, applying a even higher pressure in the
next run not only does not leads to further compression
but causes the box expand to a much bigger size!<br>
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<br>
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All this sounds so wildly unlikely that you must be
mismatching files, or similar. Start from a fresh working
directory and see what you can reproduce. Extraordinary claims
require extraordinary evidence.<br>
<br>
Mark<br>
<font color="#888888">
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