[CP2K-user] [CP2K:20967] Wrong distance between geometrical centres and RMSD values reported in metadynLog

[Albert Makhmudov]

Hi Edwin,

To the best of my knowledge, by default CP2K outputs everything in a.u. but coordinates. Keeping that in mind, the distance between two geometrical centers is c. 9-10 bohr which is roughly 4-5 angstrom. I’m not sure about the RMSD values, though. 


Best,

Albert

> On Dec 14, 2024, at 21:27, Edwin Helbert Aponte Angarita <helbert2a at gmail.com> wrote:
> 
> Dear All,
> 
> I have been trying to calculate a free energy surface in the same way as presented in this tutorial:
> https://www.cp2k.org/exercises:2020_uzh_acpc2:ex03
> However, as collective variables I am specifying the distance between two geometrical centres and fitted RMSD to a reference structure. The calculation apparently runs fine but the values reported in metadynLog are wrong.
> 
> I repeated the calculation using Clofenotane (DDT) as a test system so that I can post here my input files, which are attached. One of the CVs is the distance between the geometrical centre of the rings and the other is fitted RMSD to the initial structure. The distance reported in metadynLog is around 9angs while the one measured on PyMOL never goes above 5.5angs. RMSD values reported in metadynLog go up to around 160angs^2 while the value calculated on PyMOL never surpasses 1.7angs^2.
> 
> Thank you in advance,
> 
> Edwin.
> 
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> <6WT_ideal.xyz><Clofenotane-COLVAR.metadynLog><FES-Clofenotane.inp>

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