[CP2K-user] atomes go far away from box in NVT simulation

[mh H]

without considering  COMVEL_TOL in MD section, calculation is wrong? 

On Tuesday, February 9, 2016 at 6:06:40 PM UTC+8, Matt W wrote:
>
> Hi Tao,
>
> The keyword COMVEL_TOL in MD section will allow you to remove center of 
> mass motion.
>
> However, if it is drifting very far it probably indicates that your setup 
> is not quite good enough in conserving energy/momentum etc.
>
> If particles are just diffusing out of the central periodic image, this is 
> not a problem, as you note above. You, or VMD or whatever visualizer you 
> use, can just wrap them back.
>
> Remember, in CP2K a nice thing is you can run a quick classical 
> calculation to check how it handles COM motion etc with a nicely conserving 
> setup, rather than waiting for a DFT run to finish.
>
> Matt
>
> On Tuesday, February 9, 2016 at 9:38:42 AM UTC, tao liu wrote:
>>
>> Hi All,
>>
>> I have tested the keyword &CENTER_COORDINATES, but this keyword just 
>> works for the first step, CP2k will center all the atoms to the default 
>> position cell/2.. But in the following steps, the center of atoms will 
>> change along with simulation time. Do I understand correctly?  If yes, is 
>> there anyway to carry out this &CENTER_COORDINATES keyword in every 
>> timestep? Thanks.
>>
>> Tao
>>
>
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