Gentle heating in QM/MM MD
    Dawid das 
    add... at googlemail.com
       
    Fri Jun 15 17:10:20 UTC 2018
    
    
  
Dear CP2K Users,
Is it possible to do heating in my QM/MM MD simulations so that starting 
from 0K I will go to let's say 
300 K in, for instance, 3 ps? Let's say the heating should be approximately 
linear. Can I do it somehow?
Best wishes,
Dawid Grabarek
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180615/f0d7df64/attachment.htm>
    
    
More information about the CP2K-user
mailing list