Hi <div><br /></div><div>I agree with Juerg, </div><div>I also checked the code and PBC are always applied when distances are calculated.</div><div>Regards</div><div>Marcella<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, February 8, 2024 at 11:44:09 AM UTC+1 jgh wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>I had a quick look at the code that should be used for those colvars and I find that all
<br>distances are indeed calculated using MIC. As I'm not an expert in this part of the code
<br>I might be wrong. Can you post the exact colvar section that you are using?
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Daniel Depew <<a href data-email-masked rel="nofollow">depew....@gmail.com</a>>
<br>Sent: Wednesday, February 7, 2024 7:29 AM
<br>To: cp2k
<br>Subject: [CP2K:19884] Minimum Image Convention for COLVAR?
<br>
<br>Hello CP2K Community,
<br>
<br>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.
<br>
<br>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.
<br>
<br>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.
<br>
<br>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?
<br>
<br>Thanks,
<br>Daniel
<br>
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<br></blockquote></div>

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