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fgrunewald / fast_forward

Map atomistic trajectories to CG Martini level fast and compute interactions
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Mapping vs map #19

Closed csbrasnett closed 1 year ago

csbrasnett commented 1 year ago

This PR should enable us to read in a directory of .map files rather than having to compile an entire .mapping file in one go.

csbrasnett commented 1 year ago

@fgrunewald Looks like this all runs ok for me! The only problem was two missing [ martini ] directives in the .map files for TRP and TYR. I copied the folder directly from Vermouth, so you may want to add them there!

fgrunewald commented 1 year ago

we made a new PR without the .idea commits