[CP2K-user] [CP2K:19889] Minimum Image Convention for COLVAR?

[Marcella Iannuzzi]

Hi 

I agree with Juerg, 
I also checked the code and PBC are always applied when distances are 
calculated.
Regards
Marcella

On Thursday, February 8, 2024 at 11:44:09 AM UTC+1 jgh wrote:

> Hi
>
> I had a quick look at the code that should be used for those colvars and I 
> find that all
> distances are indeed calculated using MIC. As I'm not an expert in this 
> part of the code
> I might be wrong. Can you post the exact colvar section that you are using?
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Daniel 
> Depew <depew.... at gmail.com>
> Sent: Wednesday, February 7, 2024 7:29 AM
> To: cp2k
> Subject: [CP2K:19884] Minimum Image Convention for COLVAR?
>
> Hello CP2K Community,
>
> I'm doing some exploratory investigation of collective variables from an 
> unbiased MD trajectory. Specifically when testing the conditioned distance 
> variable, I was seeing larger distances than I expected.
>
> I've scripted up my own implementations of the collective variables since 
> I have an existing postprocessing codebase, and I noticed that the 
> conditioned distance variable doesn't seem to apply minimum image 
> convention to the atom positions. However, I match the CP2K output if I 
> wrap the atoms back into the simulation box.
>
> On the one hand, it makes sense to use atom positions inside the periodic 
> domain in general, but for distance-based collective variables, I expected 
> the minimum image to be used since that governs the strongest interaction.
>
> For what it's worth, I noticed that some other distance functions have a 
> PBC option, so I imagine the default is simply true for 
> CONDITIONED_DISTANCE. Is there any way to observe the minimum image 
> convention, or will I have to resort to PLUMED if I need this capability?
>
> Thanks,
> Daniel
>
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