[CP2K-user] [CP2K:19282] Re: Waterbox changing shape during NVT !

Peter Yang ptryng123 at gmail.com
Thu Sep 28 22:26:47 UTC 2023

The pos.xyz  output does not print periodic boundary conditions, you will 
have to apply them manually using your visualization software.
On Wednesday, 27 September 2023 at 08:25:38 UTC-7 Anirban wrote:

> 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/5ed8f56e-5590-4e9e-8ea4-7d9f2503fc42n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230928/7d7653ea/attachment.htm>

More information about the CP2K-user mailing list