Grottus mechanism

Dj MG ghada... at
Thu Jul 14 10:41:44 UTC 2016

OK thank you Huan. I owe you one. I'm beginner in cp2k and english is not 
my Mother tongue. So that only i can do is try exercises in cp2k website 
and try and try more. OK i will try your suggestion. And your first 
suggestion was succeed to change drawing method. My question is why in CPK 
is failed to visualize the H+ transport?. The fact a lot of journal using 
CPK model. 

My system is small dimer cluster, any suggestion for this case?

Cheers Always

On Wednesday, July 13, 2016 at 4:52:11 PM UTC+7, hua... at 
> 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 "". 
> 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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