[CP2K:2787] FES reconstruction from metadynamics

Teodoro Laino teodor... at gmail.com
Fri Jul 30 10:36:23 CEST 2010


correct - feel free to extend FES for this specific case : and if you 
share with me the modifications I can add them in the CVS.
Regards,
Teo

Frank Uhlig wrote:
> Dear all,
>
> we are using CPMD and CP2k to perform metadynamics simulation and tried
> to reconstruct the FES with the fes.sopt program.
> Within CPMD we employed Gaussian tubes as history dependent biasing
> potential. While comparing the reconstruction with fes.sopt and our own
> program we get different results and after examinating the source code
> of graph.F we concluded that the latter just adds up normal Gaussians
> without narrowing. Therefore we just want to make sure that we
> understood it correctly and that fes.sopt is not capable to reconstruct
> FES with Gaussian tubes.
> Any comments appreciated.
>
> Best regards,
>
> Marc and Frank
>
>   




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