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ricalessandri / Martini3-small-molecules

Martini 3 small-molecule database
https://doi.org/10.1002/adts.202100391
Apache License 2.0
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Minor fixes to mapping/index files #8

Closed ricalessandri closed 2 years ago

ricalessandri commented 2 years ago

Implementing some minor fixes - i.e., that do not affect the actual Martini models but only the supporting files.

  1. Fix bead order inconsistency DMAN map & ndx files (w.r.t. order assumed in itp file)
ricalessandri commented 2 years ago

Let's merge this because I did not find any other inconsistency in the dataset. Note again that this does not affect the DMAN CG model and hence the compute properties.