[CP2K-user] [CP2K:20270] Drift even using COMVEL_TOL 0

[pablo_francisco IBANEZ IBANEZ]

Dear all,

I am performing some simulations with water and a carbon structure that is 
fixed in XYZ using FIXED_ATOMS. The water drifts in one direction, to avoid 
that I added COMVEL_TOL 0. However the problem is not solved, now the water 
still drifts but, in addition, the carbon structure drifts in opposite 
direction. This is quite weird as the carbons are supposed to be fixed.
I guess that maybe the problem is that COMVEL_TOL 0 is applied to all 
system, so center of mass velocity keeps 0 due to the drift of carbon 
structure in opposite direction which is a problem as carbon should keep 
fixed.

Do you know how to fix this? Do you know hoe to apply COMVEL_TOL 0 only to 
water atoms?
Thanks in advance.

-- 
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/7c20cd01-08d7-4454-8753-47c48c06cfcan%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240604/a92b68b8/attachment.htm>