[ADF列表]导入REAX轨迹文件并分析它

Alexei Yakovlev. yakovlev在scm.com
星期一4月9日08:50:01 Cest 2018

Hi Arman,

The answer depends on the file format in which the trajectory is stored. 
If you have the trajectory as an rxkf file and the snapshot frequency 
was right then you should be able to analyze the reactions without 
having to re-run the simulation. Just open the (completed) job in 
ADFmovie and do the analysis you're interested in.

Kind regards,

Alexei


On 06/04/2018 23:53, Arman Khan wrote:
> Hi all,
>
> I was wondering if we can import the trajectory file generated already 
> and analyze the reactions, fragments for a given forcefield. From what 
> I understand so far, we have to submit the input job and then run it 
> in order to analyze it. I already have trajectory files that I want to 
> analyze.
>
> Appreciate your inputs. Thanks a lot.
> Arman
>
> -- 
> Arman Khan
> Graduate Student, Department of Mechanical Engineering
> Northwestern University
> Ph: 224-714-7840
>
>
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