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@jchodera jchodera commented Jul 12, 2022

This should fix #210 by passing the correct atom type name.

I'm not entirely clear whether the atom type arguments accepted changed at some point. If so, I should figure out what version of ambertools this changed in and alter the input accordingly.

EDIT: This seems to at least be the case for ambertools 19-22.

@jchodera jchodera added this to the 0.11.1 milestone Jul 12, 2022
@jchodera jchodera added the bug label Jul 12, 2022
@jchodera jchodera self-assigned this Jul 12, 2022
@jchodera jchodera marked this pull request as ready for review July 12, 2022 13:41
@jchodera jchodera merged commit f9b08ea into master Jul 12, 2022
@jchodera jchodera deleted the fix-gaff2 branch July 12, 2022 13:41
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Atom typing always uses GAFF even when GAFF2 specified

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