<div dir="auto"></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">ср, 5 авг. 2020 г., 6:51 <<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Maxime Van den Bossche <<a href="mailto:maxime.cp....@gmail.com" target="_blank" rel="noreferrer">maxime.cp....@gmail.com</a>>: Aug 03 10:16PM -0700
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Dear Aniruddha,<br>
<br>
Since you haven't provided a minimal example, nor the error message you're <br>
getting<br>
from ASE or CP2K, I haven't looked into debugging the (bulky) example you <br>
sent.<br>
<span style="font-size:11px"><a style="color:#1155cc;text-decoration:none" href="http://groups.google.com/group/cp2k/msg/188a3c59552fc?utm_source=digest&utm_medium=email" target="_blank" rel="noreferrer">...more</a></span>
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Hasan Al-Mahayni <<a href="mailto:hasanal...@gmail.com" target="_blank" rel="noreferrer">hasanal...@gmail.com</a>>: Aug 04 01:12PM -0400
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<br><br>
#imports<br>
import numpy as np<br>
from ase.build import molecule<br>
from ase.calculators.emt import EMT<br>
from ase.optimize import QuasiNewton, LBFGS<br>
from ase.vibrations import Vibrations
<span style="font-size:11px"><a style="color:#1155cc;text-decoration:none" href="http://groups.google.com/group/cp2k/msg/1ee57cde927a5?utm_source=digest&utm_medium=email" target="_blank" rel="noreferrer">...more</a></span>
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"<a href="mailto:may...@gmail.com" target="_blank" rel="noreferrer">may...@gmail.com</a>" <<a href="mailto:mayan...@gmail.com" target="_blank" rel="noreferrer">mayan...@gmail.com</a>>: Aug 03 11:52PM -0700
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<br><br>
Hi,<br>
<br>
I am trying a NVT MD simulation for a QM/MM system with QM water molecules <br>
surrounding a spatially fixed MM molecule, which are in turn surrounded by <br>
MM water molecules. I am using a time
<span style="font-size:11px"><a style="color:#1155cc;text-decoration:none" href="http://groups.google.com/group/cp2k/msg/1cc7e8e774b63?utm_source=digest&utm_medium=email" target="_blank" rel="noreferrer">...more</a></span>
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