[CP2K-user] box water

Travis polla... at gmail.com
Thu Dec 5 23:04:21 UTC 2019


What box size do you need? CP2K has water boxes in /test/QS/benchmark, 

H2O-1024.inp H2O-128.inp H2O-2048.inp H2O-256.inp H2O-32.inp H2O-4096.inp 
H2O-512.inp H2O-64.inp H2O-8192.inp

They are pre-equilibrated boxes using TIP5P, 1 bar, and at 300 K. Just copy 
the coordinates out of there.


On Thursday, December 5, 2019 at 5:15:41 PM UTC-4, alejandro martinez wrote:
> Good afternoon dear developer friends, I have a doubt. I need to prepare a 
> water box for a dynamic and I would like to know what program can be done 
> that does not require many facilities .. greetings
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191205/69ab8bf4/attachment.htm>

More information about the CP2K-user mailing list