<div>Hi again,</div><div>i have made the modification to my input file but i still get the same SIGABRT error.</div><div>Do you have an idea what is stopping my run ?</div><div>Im really not sure what i could change in the input.</div><div><br></div><div>Kind regards,</div><div>Mario<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Le mardi 14 décembre 2021 à 08:12:42 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>I'm not very familiar with qmmm but I think you need to provide a
SUBSYS%CELL section. You only have the QMMM%CELL one.<br>
</p></div><div>
<div>On 12.12.2021 13:28, Moser Mario wrote:<br>
</div>
</div><div><blockquote type="cite">
<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 with the modified input file).</div>
<div>Do you have a clue what could cause this problem ? I read
that it could be the cutoff but im not sure.<br>
</div>
<div><br>
</div>
<div>Thanks again for your help.</div>
<div><br>
</div>
<div>Mario.</div>
<br>
<br>
<div class="gmail_quote">
<div dir="auto" class="gmail_attr">Le vendredi 10 décembre 2021
à 20:04:25 UTC+1, <a href data-email-masked rel="nofollow">fabia...@gmail.com</a> 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" rel="nofollow" target="_blank" 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=1640119066464000&usg=AFQjCNHSw8tb6Bfmzc_9uRTu-aJoraFNdQ">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>
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