Improve GMX node - Githubissues

zincware / IPSuite

Machine Learned Interatomic Potential Tools

https://ipsuite.readthedocs.io

Eclipse Public License 2.0

19 stars 11 forks source link

Closed PythonFZ closed 3 months ago

PythonFZ commented 3 months ago

support yaml in addition to mdp
allow reading trajectory data from more than just the last run (e.g. for pressure ramping with multiple yaml files)