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<p>Hi Mario,</p>
<p>The options for ENSEMBLE are either NPT_F or NPT_I for NPT with a
flexible or isotropic cell (see
<a class="moz-txt-link-freetext" href="https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/MD.html#ENSEMBLE">https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/MD.html#ENSEMBLE</a>).
<br>
</p>
<p>By the way, you can check the input with the -c option: cp2k.psmp
-c Zn_HIS_ZN.inp</p>
<p>Cheers,</p>
<p>Fabian<br>
</p>
<div class="moz-cite-prefix">On 10.12.2021 19:00, Moser Mario wrote:<br>
</div>
<blockquote type="cite"
cite="mid:10dca240-066f-4baa-a111-23f38e96717cn@googlegroups.com">
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<div>Hello all,</div>
<div>i have set up a QM/MM system with cp2k (i have a big system
with a 54 amino acids protein, 4 zinc atoms and H2O as solvent)
i selected specific residues of the protein and the zinc atoms
for QM treatment, the rest of the system should be treated in MM
using CHARMM36.</div>
<div><br>
</div>
<div>When i launch the calculation i get this error (attached).</div>
<div>Do you have an idea what could cause this ?</div>
<div><br>
</div>
<div>Also i read on the cp2k tutorial about chorismate mutase
written by Dries Van Rompaey</div>
<div>that we can generate a topology with amber tools with <span><span>antechamber
and parmchk.</span></span></div>
<div><span><span>Is there another way of generating the topology
then using amber tools ?</span></span></div>
<div><span><span><br>
</span></span></div>
<div>Thank you for your time,</div>
<div>kind regards.</div>
<div><br>
</div>
<div>Mario</div>
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