NVE Calculation after NVT equilibration

[huan... at mail.huji.ac.il]

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





-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140211/d11c2024/attachment.htm>