<div dir="ltr">
<span></span>Hi,<p style="margin-bottom:0in;line-height:100%">do you know for
investigation one polymer in water solution, must be used which
parameter? (To consider a liquid solvent adjacent to the solid
state)</p>
<p style="margin-bottom:0in;line-height:100%">If I want to be
clearer, I have a unit cell of a polymer and want to investigation
this properties in water solution.</p>
<p style="margin-bottom:0in;line-height:100%">which keyword must
be selected?</p>
</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Nov 5, 2019 at 7:45 PM Travis <<a href="mailto:polla...@gmail.com">polla...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Hi,</div><div><br></div><div>Gas phase calculations are pretty simple to setup,</div><div><br></div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div><span style="color:rgb(0,0,0)"> </span><span style="color:rgb(102,102,0)">&</span><span style="color:rgb(0,0,0)">DFT<br><br> </span><span style="color:rgb(102,102,0)">...</span><span style="color:rgb(0,0,0)"><br><br></span><b><span style="color:rgb(0,0,0)"> </span><span style="color:rgb(102,102,0)">&</span><span style="color:rgb(0,0,0)">POISSON<br> POISSON_SOLVER WAVELET<br> PERIODIC NONE<br> </span><span style="color:rgb(102,102,0)">&</span><span style="color:rgb(0,0,136)">END</span><span style="color:rgb(0,0,0)"> POISSON</span></b><span style="color:rgb(0,0,0)"><br> </span><span style="color:rgb(102,102,0)">&</span><span style="color:rgb(0,0,136)">END</span><span style="color:rgb(0,0,0)"> DFT<br><br> </span><span style="color:rgb(102,102,0)">&</span><span style="color:rgb(0,0,0)">SUBSYS<br> </span><span style="color:rgb(102,102,0)">&</span><span style="color:rgb(0,0,0)">CELL<br></span><b><span style="color:rgb(0,0,0)"> ABC </span></b><b><span style="color:rgb(0,102,102)">30</span><span style="color:rgb(0,0,0)"> </span><span style="color:rgb(0,102,102)">30</span><span style="color:rgb(0,0,0)"> </span><span style="color:rgb(0,102,102)">30</span></b><span style="color:rgb(0,0,0)"><br> ALPHA_BETA_GAMMA </span><span style="color:rgb(0,102,102)">90</span><span style="color:rgb(0,0,0)"> </span><span style="color:rgb(0,102,102)">90</span><span style="color:rgb(0,0,0)"> </span><span style="color:rgb(0,102,102)">90</span><span style="color:rgb(0,0,0)"><br></span><b><span style="color:rgb(0,0,0)"> PERIODIC NONE</span></b><span style="color:rgb(0,0,0)"><br> </span><span style="color:rgb(102,102,0)">&</span><span style="color:rgb(0,0,136)">END</span><span style="color:rgb(0,0,0)"> CELL<br><br></span><span style="color:rgb(102,102,0)">...</span><span style="color:rgb(0,0,0)"><br><br> </span><span style="color:rgb(102,102,0)">&</span><span style="color:rgb(0,0,0)">TOPOLOGY<br> COORD_FILE_FORMAT XYZ<br> COORD_FILE_NAME foo</span><span style="color:rgb(102,102,0)">.</span><span style="color:rgb(0,0,0)">xyz<br> CONN_FILE_FORMAT off<br></span><b><span style="color:rgb(0,0,0)"> </span><span style="color:rgb(102,102,0)">&</span><span style="color:rgb(0,0,0)">CENTER_COORDINATES<br> </span><span style="color:rgb(102,102,0)">&</span><span style="color:rgb(0,0,136)">END</span><span style="color:rgb(0,0,0)"> CENTER_COORDINATES</span></b><span style="color:rgb(0,0,0)"><br> </span><span style="color:rgb(102,102,0)">&</span><span style="color:rgb(0,0,136)">END</span><span style="color:rgb(0,0,0)"> TOPOLOGY<br></span></div></code></div><br>Important bits in bold. You need to turn off PBC, use an appropriate Poisson solver, and then adjust the box size so that the electron density at the box edges will be close to 0 (usually about 10 Angstroms away). Center the coordinates as in the &TOPOLOGY section. That's it!<br></div><div><br></div><div>-T<br></div><div><br></div><div><br></div><br>On Monday, November 4, 2019 at 12:00:11 PM UTC-4, MD Simulation wrote:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hello,<div><br></div><div>I would like to run a calculation without PBC, are there any examples?</div><div><br></div><div>Thanks!</div></div></blockquote></div>
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