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Refactor MD? #124

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ElliottKasoar opened this issue Apr 26, 2024 · 2 comments
Open

Refactor MD? #124

ElliottKasoar opened this issue Apr 26, 2024 · 2 comments
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enhancement New/improved feature or request

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@ElliottKasoar
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Wondering whether a base MolecularDynamics object should have a start/end temp, given NVE. Not sure what might be better though.

Originally posted by @oerc0122 in #116 (comment)
@ElliottKasoar
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More generally, from the same PR:

I think at some point this module may need to be refactored, so we may revisit some of the interactions e.g. between NPT and NVT_NH, but I think for now this looks good, and particularly having (mostly) settled on the file naming convention we want is perhaps the most important thing.

@ElliottKasoar
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See also comments in #216 for potential ways to tidy up stats e.g. here and here.

@ElliottKasoar ElliottKasoar mentioned this issue Jul 17, 2024
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@ElliottKasoar ElliottKasoar added enhancement New/improved feature or request janus and removed janus labels Aug 2, 2024
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