Grottus mechanism

[huan... at mail.huji.ac.il]

Dear Dj MG,

I checked your files. Actually, the proton has transferred from H3O^+ to 
H2O in your short trajectory.

You may use the program called VMD to visualize the position file, which is 
your "H3O+_H2O-pos-1.xyz". 

By adding the representation with the "Drawing Method" of "dynamicbonds", 
and setting the "Distance Cutoff" as 1.2, you will be able to observe the 
proton transfer event.

The questions in your input file are:

1) Why you set the "MULTIPLICITY" as 3 in your input file? 
The proton does not have electron, and all electrons in H3O^+ H2O 
system are in-pair. In my opinion, the multiplicity for this system should 
be 1.

2) What kind of system would you like to simulate? Periodic system or just 
a small dimer cluster?

3) The temperature printed in your output file fluctuated quite large. The 
target temperature you set is 313 K, however, as shown in 
your "H3O+_H2O-1.ener" file, the maximum value even reached to 1339 K, 
whereas the minimum value dropped down to 99 K. That seems quite 
unreasonable. You need to choose a better thermostat, like Nose-Hoover 
chain thermostat or CSVR thermostat.

All the best,
Huan
.


On Tuesday, July 12, 2016 at 6:19:40 PM UTC+3, Dj MG wrote:
>
> Hello cp2k lovers. 
> I have project which aims to simulate proton transfer through grottus 
> mechanism using aimd.
> I got a problem, why H atoms from H3O+ can't move to H2O?
> I attached my files below.
>
>
> Cheers Always
> ...
>
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