<br><br><div class="gmail_quote">On 23 February 2012 20:07, Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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On 24/02/2012 10:55 AM, Juliette N. wrote:
<blockquote 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></div>
That probably violates the parametrization of your force field.<div class="im"><br></div></div></blockquote><div>Thanks Mark. You mean rc =1.4 for OPLS-AA is not appropriate? In the original OPLSAA: Optimized Intermolecular Potential Functions for Liquid Hydrocarbons<br>
I see rc of 15 A has been used for alkanes which requires rlist of around 15+2.5+17.5 A ! Please comment why I am violating parametrization? Thanks.<br></div><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<br>
<blockquote type="cite"><br>
1- My question is which of rc or rlist is important for minimum
image convention?</blockquote>
<br></div>
The larger one. See manual 3.2.2.<div class="im"><br>
<br>
<blockquote 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></div>
Under at least some circumstances such volume changes cause fatal
errors. You can check for such after the fact with g_mindist -pi<br></div></blockquote><div><br><br>Alright so I dont need to worry about it if simulation crashes under such conditions..<br></div><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<br>
Mark</font><div class="im"><br>
<br>
<blockquote type="cite"><br>
Thanks for your guidance, <br>
J.<br>
<br>
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</blockquote></div></div></blockquote></div><br>