[CP2K-user] [CP2K:19089] Re: MIN_DISP keyword for Metadynamics

Alex Brown alexbrowndude74 at gmail.com
Sat Jul 8 02:58:34 UTC 2023

Hi Marcella,

Thank you so much. It makes a lot of sense now.


On Friday, 7 July 2023 at 04:13:02 UTC-4 Marcella Iannuzzi wrote:

> Dear Alex, 
> This key seems to be there to anticipate the collocation of a new hill, if 
> the displacement in the CV space is larger than the given threshold. 
> The modulo of the CV-displacement vector is calculated and compared to 
> min_disp. 
> No distinction among different CVs are considered. I agree that it is not 
> obvious how to sum up together distances, angles or coordination numbers, 
> and which threshold would make sense for an heterogeneous selection of 
> CVs. I would tune it on the CV with the largest fluctuation, which is going 
> to be dominant in the 
> calculation of the displacement vector.   
> The idea is to be in another place of the CV-space, with respect to the 
> previous collocation (only the previous, no history is taken into account), 
> just not to place two subsequent hills one on top of the other. Hence if 
> the sampling moves enough in one direction, the condition is fulfilled. 
> For Lagrangian MTD the auxiliary variable are used.
> Regards,
> Marcella
> On Friday, July 7, 2023 at 4:51:56 AM UTC+2 Alex Brown wrote:
>> Dear CP2K Experts,
>> I was reading about using minimum displacement (MIN_DISP 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/FREE_ENERGY/METADYN.html#MIN_DISP> 
>> keyword) during Metadynamics where new hills are placed only after a 
>> minimum displacement in hills. 
>> My question is which CV dimension is considered in this displacement? If 
>> I use two CV's will the code look for the MIN_DISP in both CV before 
>> placing a new hill or just one? I am just confused how this will work if 
>> the two CV's have different fluctuations where one CV fluctuates more than 
>> the other. Also with Lagrangian version of Metadynamics, will the code look 
>> for displacement in auxiliary variable or real variable?
>> Thanks,
>> Alex

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