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rinikerlab / PyGromosTools

This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
https://rinikerlab.github.io/PyGromosTools/
MIT License
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Pygromos tools v1.2 #292

Closed eruijsena closed 2 years ago

eruijsena commented 2 years ago

Description

Minor tweaks to go with other pull request (#66) on RE-EDS.

Main change is that consecutive residues with the same name (typically, ions) will be placed in the same force group, which was not the case before.

candidechamp commented 2 years ago

@eruijsena I agree with all of our changes except for one. In pygromos/files/topology/top.py you renamed a class so it would have a lower case first letter, when it is convention to have classes have a upper-case first variable letter.

Please fix it and then it should be ok to merge!

eruijsena commented 2 years ago

Yep, done! And I won't even mention the fact that the two classes above it are lower case! :)