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On 1/05/2012 4:58 PM, Banafsheh Mehrazma wrote:
<blockquote
cite="mid:CADNrWT7xDr4Z+JNh0_q6Oj4c2Eiur9HjGOb_Pmu78e4zCZB0VQ@mail.gmail.com"
type="cite">
<div>Dear all;</div>
<div>I am wondering if we can use both disre and POSRES in .mdp
file together?</div>
</blockquote>
<br>
Yes, this is a routine procedure for equilibrating while preserving
an initial structure for some reason.<br>
<br>
<blockquote
cite="mid:CADNrWT7xDr4Z+JNh0_q6Oj4c2Eiur9HjGOb_Pmu78e4zCZB0VQ@mail.gmail.com"
type="cite">
<div>To be more perspective, is it correct to add all these below
in the *.mdp file?</div>
<div>..........................................</div>
<div>define<span class="Apple-tab-span" style="white-space:pre"> </span>=
-DPOSRES </div>
<div>
<div>disre = simple</div>
<div>disre-weighting = equal</div>
<div>disre-mixed = no</div>
<div>disre-fc = 1000</div>
<div>disre-tau = 0</div>
</div>
<div>.........................................</div>
<br>
</blockquote>
<br>
That looks fine.<br>
<br>
Mark<br>
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