ask for help to prepare an input file and run a simulation

m.dela... at gmail.com m.dela... at gmail.com
Tue Sep 23 10:50:00 UTC 2014



Hi friends!

I’m interested in CPMD. 

I want to use CP2K in study of water and some other solvents.

But I’m new in simulation and MD!

I just install CP2K and read some tutorials in its website, but don’t know 
how to start!

Please someone help me step by step!

I know my question is some vague!, but let’s ask!   

 What I must know? What procedure should I follow to run a simulation in 
CP2K?

I would be grateful if someone give me an appropriate input example!

Thanks!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140923/6c2ed89f/attachment.htm>


More information about the CP2K-user mailing list