[CP2K-user] How did I set the H atom as a “dummy” atom？

[张张光彦]

Dear Ning,

Hello, I am also calculating the dehydrogenation free energy of H3O + 
recently, but this is the first time I use cp2k. I try to change your input 
file, but there will be an error. Maybe I don't understand the input file 
very well. I still have a question. Do I need to change the coupling 
parameter K between 0 and 1 for many MD simulations and then integrate them 
to get the free energy potential energy surface.

I am looking forward to your reply and best wishes to you!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201209/fc4edf24/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k.inp
Type: chemical/x-gamess-input
Size: 6858 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201209/fc4edf24/attachment.inp>