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<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Have a look at the input section
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD.html">
@FORCEFIELD</a> and its subsections. With that you can adapt one of the CP2K test inputs like
<a href="https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-4/H2O-1.inp">
https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-4/H2O-1.inp</a> for the TIP3P water model.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>On Behalf Of </b>shabnam borji<br>
<b>Sent:</b> Montag, 16. September 2019 21:26<br>
<b>To:</b> cp2k <...@googlegroups.com><br>
<b>Subject:</b> [CP2K:12232] ab intio molecular dynamic<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p style="margin:0cm;margin-bottom:.0001pt;line-height:13.6pt"><span style="font-size:10.5pt;color:#111111">Hi, everybody<o:p></o:p></span></p>
<p style="margin:0cm;margin-bottom:.0001pt;line-height:13.6pt"><span style="font-size:10.5pt;color:#111111">I want to do ab intio molecular dynamic simulation in solution phase by use of CP2K package. In the examples of AIMD inputs on the
<a href="http://www.cp2k.org">www.cp2k.org</a>, there are not any section for definition force field for elements.<br>
Without this parameters how can have a model for solution in calculations (e.i. TIP3P)?<br>
In some article mentioned that in the start of calculation, should making a pri-equilibrating using classical force field methods.
<br>
Do this help to achieve an appropriate model for solution in the simulation?<o:p></o:p></span></p>
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<span style="font-size:10.5pt;color:#111111">Thanks<o:p></o:p></span></p>
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