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<p>Dear Monu,</p>
<p>AFAIR CP2K has its established procedures for global minimum --
<a class="moz-txt-link-freetext" href="https://manual.cp2k.org/trunk/CP2K_INPUT/SWARM/GLOBAL_OPT.html">https://manual.cp2k.org/trunk/CP2K_INPUT/SWARM/GLOBAL_OPT.html</a></p>
<p>Did you try anything of this?<br>
</p>
<div class="moz-cite-prefix">16.01.21 03:08, Monu Joy пише:<br>
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<div>El mié, 13 ene 2021 a las 0:07, Fangyong Yan (<<a
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<div>To explore the free energy surface better,
you may need to start at a high temperature,
and then annealing down to the room
temperature. And for each temperature, you can
plot the radial distribution function, for
your guest molecule and your MOF atoms, for
example, at 800 K, 700 K, ...., 300K.</div>
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<p>One should be aware that the vast majority of MOFs will be
totally destroyed at such temperatures.<br>
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<p>Yours,</p>
<p>Anton<br>
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