[CP2K-user] [CP2K:11244]

[chaimaa Dahri]

Hi Dear Developers,
I am new at Computational modeling. And I am interested in CP2K package. I
want To know if there is a software for visualizing and analyzing inorganic
molécules trajectories and getting out their vibrational spectra (RAMAN,
IR, RMN...).
Thank you in advance for your Help.
Respectfully,
Chaimaa.

Le ven. 8 févr. 2019 à 13:46, Akshay Malik <akshayma... at gmail.com> a
écrit :

> Dear Patrick,
>
> I have used VMD to analyze the trajectory file but I am not able to see
> the quantum effects such as proton transfer in CPK Representation but in
> DynamicBonds representation there is some sort of bond making and breaking.
> Can I consider DynamicBonds representation as quantum effects?
>
> On Fri, Feb 8, 2019 at 4:37 PM Patrick Gono <patric... at gmail.com>
> wrote:
>
>> Dear Akshay,
>>
>> I suggest VMD, which can be found at
>> https://www.ks.uiuc.edu/Research/vmd/
>>
>> Yours sincerely
>> Patrick Gono
>>
>> On Fri, 8 Feb 2019 at 05:35, Akshay Malik <akshayma... at gmail.com>
>> wrote:
>>
>>> I have done AIMD of liquid water by using cp2k. I want to see the bond
>>> breaking and proton transfer by grotthuss mechanism. Please suggest some
>>> visualisation softwares.
>>>
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