[CP2K-user] [CP2K:12637] Re: output trajectory not periodic by setting "PERIODIC XYZ-POISSON"

Travis polla... at gmail.com
Sat Dec 14 08:19:20 UTC 2019


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.


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:
>        FORMAT DCD
>      &EACH
>        MD 1
>      &END EACH
> Best regards
> Liyi
> Travis <po... at gmail.com <javascript:>> 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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