[CP2K-user] [CP2K:13722] Abridged summary of cp... at googlegroups.com - 3 updates in 2 topics

[Виктор Овсянников]

ср, 5 авг. 2020 г., 6:51 <cp... at googlegroups.com>:

> cp... at googlegroups.com
> <https://groups.google.com/forum/?utm_source=digest&utm_medium=email#!forum/cp2k/topics> Google
> Groups
> <https://groups.google.com/forum/?utm_source=digest&utm_medium=email/#!overview>
> <https://groups.google.com/forum/?utm_source=digest&utm_medium=email/#!overview>
> Today's topic summary
> View all topics
> <https://groups.google.com/forum/?utm_source=digest&utm_medium=email#!forum/cp2k/topics>
>
>    - Running CP2K calc with ASE <#m_7063830456806929157_group_thread_0> - 2
>    Updates
>    - QM/MM energy conservation <#m_7063830456806929157_group_thread_1> - 1
>    Update
>
> Running CP2K calc with ASE
> <http://groups.google.com/group/cp2k/t/d82eff6041c528f8?utm_source=digest&utm_medium=email>
> Maxime Van den Bossche <maxime.cp.... at gmail.com>: Aug 03
> 10:16PM -0700
>
> Dear Aniruddha,
>
> Since you haven't provided a minimal example, nor the error message you're
> getting
> from ASE or CP2K, I haven't looked into debugging the (bulky) example you
> sent.
> ...more
> <http://groups.google.com/group/cp2k/msg/188a3c59552fc?utm_source=digest&utm_medium=email>
> Hasan Al-Mahayni <hasanal... at gmail.com>: Aug 04 01:12PM -0400
>
> #imports
> import numpy as np
> from ase.build import molecule
> from ase.calculators.emt import EMT
> from ase.optimize import QuasiNewton, LBFGS
> from ase.vibrations import Vibrations ...more
> <http://groups.google.com/group/cp2k/msg/1ee57cde927a5?utm_source=digest&utm_medium=email>
> Back to top <#m_7063830456806929157_digest_top>
> QM/MM energy conservation
> <http://groups.google.com/group/cp2k/t/f48e7da65b69f07d?utm_source=digest&utm_medium=email>
> "may... at gmail.com" <mayan... at gmail.com>: Aug 03 11:52PM -0700
>
> Hi,
>
> I am trying a NVT MD simulation for a QM/MM system with QM water molecules
> surrounding a spatially fixed MM molecule, which are in turn surrounded by
> MM water molecules. I am using a time ...more
> <http://groups.google.com/group/cp2k/msg/1cc7e8e774b63?utm_source=digest&utm_medium=email>
> Back to top <#m_7063830456806929157_digest_top>
> You received this digest because you're subscribed to updates for this
> group. You can change your settings on the group membership page
> <https://groups.google.com/forum/?utm_source=digest&utm_medium=email#!forum/cp2k/join>
> .
> To unsubscribe from this group and stop receiving emails from it send an
> email to cp... at googlegroups.com.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200811/cb5d14a6/attachment.htm>