OpenFreeEnergy / OpenFreeEnergy/openfe

[enchancement] always write out a PDB of the system that has all atoms present

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#820 1 comment 0 reactions 1 assignee View on GitHub

@IAlibay is already working on this.

Since May 2, 2025.

priority:low
Dominant language
Python
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331
Forks
56
Avg merge
3d 9h
Merged PRs (30d)
13

Description

There are quite a few occasions where having a copy of the system with all the atoms can be helpful (debugging, etc..). Since it's a single file we should try to write it out all the time.

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