[CP2K:4943] NVE Calculation after NVT equilibration

[Mathieu Salanne]

Dear Huan,

The objective of an "equilibration" run is to generate a starting point (i.e. a set of coordinates and velocities) at equilibrium. Then you can perform a production run from which you will extract the data you need. Equilibration is often performed in the NVT ensemble in order to reach the correct target temperature, but you can also use the NPT ensemble if the density of your initial system is not correct (or if you don't know the correct one!). Production can be done in any ensemble -- it depends on what you want to study.

Best regards,
Mathieu



Le 11 févr. 2014 à 23:51, huan... at mail.huji.ac.il a écrit :

> Dear All,
> 
> I have a question on NVE Calculation after NVT equilibration. In the literature, I always read the description like "after x picoseconds equilibration in the NVT ensemble with a target temperature of 300K, a production run of y picoseconds was performed in the NVE emsemble."  I was wondering what is "porduction run"? 
> 
> Is that correct to run NVE calculation by using RESTART keywords to call the position and velocity files from previous NVT results?
> 
> &EXT_RESTART
>  RESTART_DEFAULT  TRUE
>  RESTART_FILE_NAME  NVT_STEP_NUMBER.restart
>  RESTART_COUNTERS  TRUE
>  RESTART_POS  TRUE
>  RESTART_VEL  TRUE
>  RESTART_RANDOMG  TRUE
> &END EXT_RESTART
> 
> Regards,
> Huan
> 
> 
> 
> 
> 
> 
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