[CP2K-user] [CP2K:12641] Re: output trajectory not periodic by setting "PERIODIC XYZ-POISSON"

[lizzy bai]

Dear Prof.Travis

Thank you very much for you reply.
Sorry, I have understood your points? "Convert the coordinates in your
input file to XYZ." Here what kind of input are you mentioning?

I tried load the DCD and then load the xyz file. Then the the VMD displayed
like below.
Previously, I tried  load the lammps output  DCD file along with the psf
file, it woks well.
But for the cp2k output DCD, it doesn't work.
And, may I know it is possible to output both DCD and xyz files in CP2K?


Thank you very for your help

best regards

Liyi

[image: WeChat Image_20191215160944.png]

Travis <polla... at gmail.com> 于2019年12月14日周六 下午5:19写道：

> Hi,
>
> Convert the coordinates in your input file to XYZ. You need only a single
> snapshot. Then load the XYZ into VMD and select to load additional data
> into the molecule to append the DCD. The XYZ file is used just to add the
> atom names. You can also use one of the snapshots from your old XYZ
> trajectory to do this.
>
> -T
>
>
> On Saturday, December 14, 2019 at 3:04:56 AM UTC-5, lizzy bai wrote:
>>
>> Dear Prof. Travis
>>
>> Thank you very much for you information.
>> I have formated the trajectory as DCD. Then the outfile only has DCD
>> file, no xyz file. The following keywords I used as below:
>>  &TRAJECTORY
>>        FORMAT DCD
>>      &EACH
>>        MD 1
>>      &END EACH
>>    &END TRAJECTORY
>>
>> Best regards
>>
>> Liyi
>>
>> Travis <po... at gmail.com> 于2019年12月13日周五 下午10:45写道：
>>
>>> Hi,
>>>
>>> You load an XYZ first. Then load DCD as additional data. DCD doesn't
>>> contain atom names.
>>>
>>> -T
>>>
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