atomes go far away from box in NVT simulation

tao liu liut... at gmail.com
Wed Feb 3 11:46:07 CET 2016


Hi All,

I found this keyword &CENTER_COORDINATES could center the atoms almost in 
the box without changing anything else. 

Regards,
Tao
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160203/d8f8605d/attachment.html>


More information about the CP2K-user mailing list