[CP2K-user] How to set the width of Gaussian hill in METADYN section

Itay Zackay zacka... at gmail.com
Wed Jan 6 11:13:58 UTC 2021

Hello Marcella,

May you please explain what is meant by width? Is it the standard 
deviations, the variance, or the full width at half the maximum (FWHM)? or 
half the FWHM? Or something else?

Thanks a LOT


ב-יום שישי, 10 במאי 2019 בשעה 15:42:32 UTC+3, Marcella Iannuzzi כתב/ה:

> Dear Justin,
> In every subsection METAVAR the SCALE keyword assigns the width of the 
> Gausssian in the corresponding dimension. 
> The units depend on the COLVAR associated with the given METAVAR.
> For each active COLVAR, a METAVAR needs to be specified. 
> Regards
> Marcella
> On Friday, May 10, 2019 at 11:32:41 AM UTC+2, Ke Zhou wrote:
>> Dear all,
>> I am using metadynamics to calculate PMF now. 
>> In PLUMED, we can set the width of Gaussian hill by "SIGMA". 
>> But in METADYN section in CP2K, only the high of Gaussian hill, that is 
>> "WW", can be found.
>> So, how to set the width of Gaussian hill?
>> Can you help me?
>> Best,
>> Justin
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