How to make AIMD simulation for proton transition (NVT)

Linda Sundarti linda... at
Thu Jun 25 14:42:30 UTC 2015

Thank you very much for your suggestion Mr. Rolf.

I will try step by step that you suggested. Next time, I will inform you 
about the result. 
Now, I'm trying again to get goal of my simulation project. 
I hope anybody give suggestion too if have the same experiance about that.

Best Regards,

On Thursday, June 25, 2015 at 5:02:23 PM UTC+7, Rolf David wrote:
> Hi,
> Just some random thoughts about the temperature,
> Regarding your input geometry you have,
> One proton alone (!)
> One water molecule
> two molecules which I'm guessing is your "membrane"
> You should transform your proton as hydronium or zungel cation especially 
> if your membrane is hydrated. 
> Also you should solvate your membrane along the axis you want:
> Along X/Y : membrane only (like it's now, but maybe add some water)
> Along Z: water-membrane-water-proton-water
> Maybe this will work better (solvated condition and not void) or not but 
> that is what I would try next
> Also MD can't overcome more than KbT barrier (over short time) so if your 
> proton doesn't move a lot (just vibration motion) or not in the "path you 
> want", try to lean towards biased MD.
> Kind regards,
> Rolf
> On Wednesday, June 24, 2015 at 8:23:34 PM UTC+2, Linda Sundarti wrote:
>> Dear cp2k expert,
>> I'm newbi user cp2k, I get the problem with my MD simulation. 
>> I have run MD simulation to get proton conductivity or proton transition 
>> in hydrated membrane, but I get some problems which are the proton can not 
>> move (translation motion was not occur), just vibration motion that 
>> occured. On the other hand, the tempertaur becomes increase high, whereas 
>> I used ensemble NVT. I make condition in the constant temperature, number 
>> of particle and volume. 
>> From my problem, is there any mistake in my input file so I don't get the 
>> transition of proton and the constant of temperature?
>>  Is there specific keyword in input file in MD simulation to get it? 
>> I hope anybody can help me to make it clear and better. My goal 
>> simulation is make transition of proton and the constant of temperature, 
>> number of particle and volume. I attach my input and output file below.
>> Any suggestions are appreciate. Thank you.
>> Regards,
>> Linda
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