[CP2K-user] [CP2K:17792] Temp droping i n NVE ensembles
shamimul Ahsan
shamimul1234 at gmail.com
Sat Oct 1 19:03:14 UTC 2022
Dear cp2k users,
I am do ab initio MD in NVE ensembles for water faujasite (zeolite NaY)
system. I fixed the temp at 298K. But during the simulation temperature
drops and fluctuates around 150K. Ideally, it should fluctuate around 298
in NVE ensembles. I have attached my input file. Can anybody go through it
and suggest something? Any suggestion will be highly appreciated.
With regards
Shamimul Ahsan
--
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/71e253f5-17a9-4704-bc18-0cd6da19c116n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221001/5e727366/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: zeo_nve.in
Type: application/octet-stream
Size: 2961 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221001/5e727366/attachment.obj>
More information about the CP2K-user
mailing list