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On 24/02/2012 10:55 AM, Juliette N. wrote:
<blockquote
cite="mid:CAGDQh4oq4_5V-PZEiP-kaXnRZCDVA50sCAFKBQk5hQaC79yAHQ@mail.gmail.com"
type="cite">Hi all,<br>
<br>
My average size is 2.9 nm obtained from NPT under large pressure
and now I intend to increase rc to 1.4 and rlist to 1.65 nm. I am
just worried about violating minimum image convention. <br>
</blockquote>
<br>
That probably violates the parametrization of your force field.<br>
<br>
<blockquote
cite="mid:CAGDQh4oq4_5V-PZEiP-kaXnRZCDVA50sCAFKBQk5hQaC79yAHQ@mail.gmail.com"
type="cite"><br>
1- My question is which of rc or rlist is important for minimum
image convention?</blockquote>
<br>
The larger one. See manual 3.2.2.<br>
<br>
<blockquote
cite="mid:CAGDQh4oq4_5V-PZEiP-kaXnRZCDVA50sCAFKBQk5hQaC79yAHQ@mail.gmail.com"
type="cite"> If its rlist then I think I have to make a bigger
system.<br>
<br>
2- Will the simulation raise warning once half of the box size
< rc or (rlist) ? I mean I want to make sure than over the
course of simulation I am not breaching this rule.<br>
</blockquote>
<br>
Under at least some circumstances such volume changes cause fatal
errors. You can check for such after the fact with g_mindist -pi<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:CAGDQh4oq4_5V-PZEiP-kaXnRZCDVA50sCAFKBQk5hQaC79yAHQ@mail.gmail.com"
type="cite"><br>
Thanks for your guidance, <br>
J.<br>
<br>
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<br>
</blockquote>
<br>
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