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Reference MD simulations contain only xtc and no reference topology file. I checked trpcage, maybe others have it.
@AdriaPerezCulubret can you add generators somewhere?
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Useful links:
- [Project Proposal](https://docs.google.com/document/d/1WjaWRYXzagTe7xKvUXUc58yc6hdNVZaxdt64bkXsfDo/edit)
# Generative Model
## Stage 0: Setting things up
- single image per ba…
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We need to prep for a Code Review. Here is the checklist for us to go through ahead of time:
# PhET Code-Review Checklist (a.k.a "CRC")
* The responsible dev is responsible for removing the irre…
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I'm currently working on Damask where restarting is part of job routines. In the current setting, the default job name is `job_restart` if the job name of the old job is `job`. This causes a bit of pr…
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The data availability section should be a statement in exactly the same words as used for journal submissions. It should not contain any cross-references to the document, and just say the minimum requ…
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Issue opened to collect info about possible future SPSA improvements.
### SPSA references
SPSA is a fairly simple algorithm to be used for local optimization (not global optimization).
The wiki h…
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Location: [Libera.chat, #monero-research-lab](https://libera.chat/) | [Matrix](https://matrix.to/#/#monero-research-lab:monero.social?via=matrix.org&via=monero.social)
[Join the Monero Matrix serve…
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It would be great to be able to set random seeds for reproducible conformer searches. Probably this would propagate to being able to set random seeds for MD simulations in xtb.
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http://zero.sjeng.org/networks/92297ff22dfa781bd02def6cadafdf7d69e9546300a913faf19e6164b895ed39.gz
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For starters, let me state that this is not a bug. I'm trying to reach out for help because I can't simply piece together enough information to figure out how to address client-side load balancing pro…