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Generate larger mindless molecules #5

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marcelmbn opened this issue Aug 20, 2024 · 2 comments · Fixed by #53
Open

Generate larger mindless molecules #5

marcelmbn opened this issue Aug 20, 2024 · 2 comments · Fixed by #53
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@jonathan-schoeps
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algorithm Related to the back-end algorithm for generating the mindless molecules. enhancement New feature or request
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v1.0.0

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@marcelmbn
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marcelmbn commented Aug 20, 2024 •
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Generate larger MLM's by, e.g., fusing two or more mindless molecules into one

How-To?

  • Adding structures into one file with some distance and application of an ellipsoid potential and MD simulation
  • More ideas?
@marcelmbn marcelmbn added the enhancement New feature or request label Aug 20, 2024
@marcelmbn marcelmbn added this to the v1.0.0 milestone Aug 20, 2024
@marcelmbn marcelmbn changed the title Fusing two or more mindless molecules into one Generate larger mindless molecules Aug 26, 2024
@marcelmbn marcelmbn added the algorithm Related to the back-end algorithm for generating the mindless molecules. label Aug 27, 2024
@marcelmbn
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Related to issue #24.

@jonathan-schoeps jonathan-schoeps mentioned this issue Oct 7, 2024
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@jonathan-schoeps jonathan-schoeps linked a pull request Oct 7, 2024 that will close this issue
A new function to contract the coordinates after the random generation to ensure that the atoms are not to far apart. #53
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Fusing molecules is an idea that we (with low priority) could still follow in the future.

@marcelmbn marcelmbn reopened this Oct 8, 2024
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algorithm Related to the back-end algorithm for generating the mindless molecules. enhancement New feature or request
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v1.0.0
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@marcelmbn @jonathan-schoeps