undefined module in tutorial

graeter-group / kimmdy

Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)

https://graeter-group.github.io/kimmdy/

GNU General Public License v3.0

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undefined module in tutorial #398

Open jmbuhr opened 8 months ago

jmbuhr commented 8 months ago

https://github.com/hits-mbm-dev/kimmdy/blob/8e9c383b4075ddf9c271d047ee7dcd8ae46395d3/www/colbuilder_files/change_crosslink_atom_names.py#L3

@ehhartmann I missed this in the review. Where is functions_v4 coming from? Those two functions sound like they could be utils in kimmdy instead.

ehhartmann commented 8 months ago

This file is almost deprecated. It would be used if you have an old edissoc file with renamed atomnames (CA4Y etc.) and want want to rename your gro and top file to match that. With the edissoc parsing changes this would no longer be needed but there is still an issue with bonds between residues which I haven't fixed.