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```
Adding an nrexcl like option to the mapping file would be nice to avoid the
need to create phantom bonds to model the same exclusions as gromacs.
Also see issue #161 for details.
```
Original i…
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**Is your feature request related to a problem? Please describe.**
We have a whole heap of unresolved problems in our AM1 methods, many of which I think that we can handle in one fell swoop:
* P…
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**Describe the bug**
ConnectionResetError due to SPARC exiting with exit code 139. Log files show segfault during socket function calls. So far, has only occurred with OFDFT.
**To Reproduce**
Pr…
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This doesn't appear to work in parallel on M2.
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Hey guys,
I thought I would start of with this discussion already so people can think about it a bit. This sample sheet is not the one used for the sequencing run but specifically the nextflow work…
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Hi SO,
We're trying to improve our mappings of INSDC to SO terms, and I'd like to request a few additions and revisions related to protein bonds. These aren't exactly INSDC because INSDC only covers …
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We need a new CLI analysis tool (which can also be run via the Python API) to analyze simulations set up via the perses CLI.
It should provide three major outputs:
1. **Optimal predictions:** The …
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## Question
What would be the best (or at least acceptable to a majority) way to handle physical constants in a consistent manner throughout scream?
This issue has come up in several recent d…
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Hallo all,
Let's say that I have a protein to which I would like to dock multiple different proteins but always in a 1:1 ratio.
there is a way to provide a list in the fasta file so that the first…
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It's easy enough for the client to not render water molecules at will, but for large simulations the inclusion of water in frame data is wasteful and more critically might blow over the size limits of…