Add Lennard-Jones parameters to atomtypes - #91
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This parses the Lennard-Jones parameters from Amber's `protein.ff14SB.xml` file, storing the result in `atomtypes`.
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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 |
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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. |
This extracts more data from the Amber force field.
Also fixes a path inconsistency in the data extraction.