[CP2K-user] [CP2K:19281] Waterbox changing shape during NVT !

Anirban anirbanmandal2014 at gmail.com
Wed Sep 27 15:25:38 UTC 2023

Dear CP2K users,

I am running NVT equilibration for a small molecule in water. My waterbox 
has 1700 water molecules and cubic shape. I am using Charmm forcefield. 
Even though I use a periodic boundary condition, the waterbox changes shape 
after a few steps and water molecules start to move away. Can anyone please 
tell me what I might be doing wrong? 

Thank you so much guys !

You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d5498689-5b72-48ac-b08e-d4fd27b0bf0an%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230927/d7d41e18/attachment.htm>

More information about the CP2K-user mailing list