[CP2K-user] The water molecule decomposes when I running the MD using QS method. Why

ning.z... at gmail.com ning.z... at gmail.com
Mon May 6 16:07:04 UTC 2019

Hi Travis,

Thanks for your reply. 

You are right. I am running a MD by FIST method. However, there has some 
bugs in my input file. Would you have any  experience about this? Could you 
please read the question by the link: 



在 2019年5月6日星期一 UTC+8下午11:47:47,Travis写道:
> Packmol generated structures often have close contacts when packed near 
> the experimental density. You should at least relax the structure with a 
> force field before treating with DFT.
> -T
> On Monday, May 6, 2019 at 12:40:20 AM UTC-3, ni... at gmail.com wrote:
>> Hi everyone,
>> I am running the MD for the Ca2+ in 61 water molecules with 12.43 cubic 
>> cell using QS method. The initial model was structed by packmol software. 
>> However, I find that part of water molecule decomposes to form H2 and HO-OH 
>> viewed by the VMD (I also consider the PBC) after MD runing with few ps. 
>> Why does the water molecule decompose?
>> Best Wishes,
>> Ning
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190506/cf3d77d9/attachment.htm>

More information about the CP2K-user mailing list