Oat dev - Githubissues

lorenzo-rovigatti / oxDNA

A new version of the code to simulate the oxDNA/oxRNA models, now equipped with Python bindings

https://dna.physics.ox.ac.uk/

GNU General Public License v3.0

38 stars 26 forks source link

Oat dev #61

Closed ErikPoppleton closed 1 year ago

ErikPoppleton commented 1 year ago

Major updates Completely rewrote oxDNA/ANM -> PDB converter

Now works with RNA as well as DNA and proteins
No longer depends on Biopython (removed from oat dependencies).
More control over output files.

Meta updates

All oat utilities that don't involve oxpy have compete and correct type annotations.
Many doctoring updates.
Better error messages when something that isn't a configuration file is passed to the configuration parser.

Bugfixes

Decimal in particle IDs no longer break forces2pairs.
Extra spaces in the header of the topology parser no longer crash it.