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Add Lennard-Jones parameters to atomtypes - #91

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timholy wants to merge 2 commits into
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teh/ljparams
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Add Lennard-Jones parameters to atomtypes#91
timholy wants to merge 2 commits into
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teh/ljparams

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@timholy

@timholy timholy commented Jul 29, 2026

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This extracts more data from the Amber force field.

Also fixes a path inconsistency in the data extraction.

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 95.19%. Comparing base (8802eb7) to head (caec19f).

Additional details and impacted files
@@           Coverage Diff           @@
##           master      #91   +/-   ##
=======================================
  Coverage   95.19%   95.19%           
=======================================
  Files          15       15           
  Lines        2185     2185           
=======================================
  Hits         2080     2080           
  Misses        105      105           

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timholy added 2 commits July 29, 2026 08:18
This parses the Lennard-Jones parameters from Amber's
`protein.ff14SB.xml` file, storing the result in `atomtypes`.
@jgreener64

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I do have reservations about reading this data, as it is force field specific rather than a topological property of the system. There is a grey area, as discussed in #73, since for example we read bond distances. However, these tend to be very similar between force fields and have a spatial interpretation, whereas the Lennard-Jones sigma and epsilon are parameters of the force field (though sigma does have a link to the vdw radius).

If we read these properties we should probably read in all the force field parameters, which is more the domain of Molly.jl. The MolecularForceField type there will read in everything, a quite involved process, but that is a much heavier dependency than BioStructures.jl.

@timholy

timholy commented Jul 30, 2026

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That's a fair concern; I'd forgotten about the slippery slope. Distinguishing topology and forces seems like the right line to draw.

Closing.

@timholy timholy closed this Jul 30, 2026
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timholy deleted the teh/ljparams branch July 30, 2026 00:07
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2 participants