<div>Dear Fabian,<br></div><div>Thank you for your help, i fixed it (with some other issue that came after like in PARMTYPE i had put CHARMM 36 instead of CHM).</div><div> Now when i check the input file with -c i get : SUCCESS, the input could be parsed correctly.</div><div><br></div><div>But now when i try to launch my run i get this error (attached).</div><div>Do you have a clue what could cause this problem ?</div><div><br></div><div>Thanks again for your help.</div><div><br></div><div>Mario.<br></div><br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Le vendredi 10 décembre 2021 à 20:04:25 UTC+1, fabia...@gmail.com a écrit :<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div>
<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 href="https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/MD.html#ENSEMBLE" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=fr&q=https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/MD.html%23ENSEMBLE&source=gmail&ust=1639259642192000&usg=AFQjCNEduvGUNJbPeM4zKb4WrCryqE3xpA">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><div>
<div>On 10.12.2021 19:00, Moser Mario wrote:<br>
</div>
</div><div><blockquote type="cite">
<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></blockquote></div><div><blockquote type="cite">
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